4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione

Base Information

• Chemical Name: 4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione
• CAS No.: 78033-18-8
• Molecular Formula: C9H16N4O2
• Molecular Weight: 212.252
• DSSTox Substance ID: DTXSID70399418
• Nikkaji Number: J1.791.190B
• Mol file: 78033-18-8.mol

Synonyms:78033-18-8;4,5-DIAMINO-3-ISOBUTYL-1-METHYLPYRIMIDINE-2,6-DIONE;5,6-diamino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione;5,6-DIAMINO-1-ISOBUTYL-3-METHYLURACIL;SCHEMBL4811164;DTXSID70399418;VULNACCPMCVPGE-UHFFFAOYSA-N;AKOS010144304;BP-10191;FT-0666376;W-203792;5,6-diamino-1-isobutyl-3-methyl-1h pyrimidine-2,4-dione;5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione;5,6-diamino-1-isobutyl-3-methyl-1H-pyrmidine-2,4-dione;1-Isobutyl-3-methyl-5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione;5,6-Diamino-3-methyl-1-(2-methylpropyl)pyrimidine-2,4(1H,3H)-dione

Chemical Property of 4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione

Chemical Property:

• Vapor Pressure: 0.00234mmHg at 25°C
• Melting Point: 180-183°C
• Boiling Point: 288.4oC at 760 mmHg
• Flash Point: 128.2oC
• PSA: 96.04000
• Density: 1.199g/cm3
• LogP: 0.52980
• Storage Temp.: Refrigerator
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.12732577
• Heavy Atom Count: 15
• Complexity: 335

Purity/Quality:

98%Min ^*data from raw suppliers

4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CN1C(=C(C(=O)N(C1=O)C)N)N
• Uses: 4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione (cas# 78033-18-8) is a compound useful in organic synthesis.

Technology Process of 4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione

There total 3 articles about 4,5-Diamino-3-isobutyl-1-methylpyrimidine-2,6-dione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

1-isobutyl-3-methyl-5-nitroso-6-amino uracil (54052-67-4) → 5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione (78033-18-8)

Guidance literature:

With hydrogen; Raney-NiW-2; In methanol; for 4h; under 5320 Torr;

DOI:10.1016/0223-5234(87)90056-0

Reference yield:

6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione (58481-39-3) → 5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione (78033-18-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 20percent HOAc, NaNO₂ / H₂O

2: H₂ / PtO₂ / methanol / 2585.7 Torr

With hydrogen; acetic acid; sodium nitrite; platinum(IV) oxide; In methanol; water;

DOI:10.1021/jm00140a008

Reference yield:

1-isobutyl-3-methyl-urea (38014-54-9) → 5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione (78033-18-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) acetic anhydride, 2.) 10percent aq. NaOH / 1.) 70 deg C, 2 h, 2.) from 20 to 70 deg C, 1 h

2: NaNO₂, AcOH / H₂O / 2 h / Ambient temperature

3: Na₂S₂O₄, 25percent aq. NH₄OH / 20 - 50 °C

With ammonium hydroxide; sodium hydroxide; sodium dithionite; acetic anhydride; acetic acid; sodium nitrite; In water;

DOI:10.1016/0223-5234(90)90130-U

upstream raw materials:

1-isobutyl-3-methyl-5-nitroso-6-amino uracil

6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

1-isobutyl-3-methyl-urea

Downstream raw materials:

3,8-Diisobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

1-isobutyl-3-methyl-5-(3-methoxypropionamido)-6-amino uracil

N-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-4-methoxy-butyramide