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85438-96-6

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Basic Information
CAS No.: 85438-96-6
Name: 5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL
Molecular Structure:
Molecular Structure of 85438-96-6 (5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL)
Formula: C8H10N4O4
Molecular Weight: 226.192
Synonyms: 5-Acetylamino-6-formylamino-3-methyluracil;N-[6-(Formylamino)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]acetamide;3-Methyl-5-(acetylamino)-6-(formylamino)uracil;
Density: 1.47 g/cm3
Melting Point: 227-229 ºC
Appearance: Crystalline solid
PSA: 113.06000
LogP: -0.61780
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Specification

The Acetamide,N-[4-(formylamino)-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl]-, with the CAS registry number 85438-96-6, is also known as 5-Acetylamino-6-formylamino-3-methyluracil. This chemical's molecular formula is C8H10N4O4 and molecular weight is 226.19. What's more, its systematic name is N-[6-(Formylamino)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]acetamide and it belongs to the product categories of Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals.

Physical properties of Acetamide,N-[4-(formylamino)-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl]- are: (1)ACD/LogP: -2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.26; (4)ACD/LogD (pH 7.4): -3.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 81.24 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 52.02 cm3; (15)Molar Volume: 153.7 cm3; (16)Polarizability: 20.62×10-24 cm3; (17)Surface Tension: 64.8 dyne/cm; (18)Density: 1.47 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC1=C(NC(=O)N(C1=O)C)NC=O
(2)InChI: InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
(3)InChIKey: RDZNZFGKEVDNPK-UHFFFAOYSA-N