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Basic Information
CAS No.: 55694-04-7
Name: 4-chloro-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine
Molecular Structure:
Molecular Structure of 55694-04-7 (4-chloro-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-amine)
Formula: C14H18ClN3O3
Molecular Weight: 309.752
Synonyms: 4-Chloro-5-((3,4,5-trimethoxyphenyl)methyl)pyrimidin-4-amine;AC1O570H;CID6453227;4-Chloro-5-(3,4,5-trimethoxybenzyl)-1,4-dihydropyrimidin-4-amine;
EINECS: 259-757-2
Density: 1.3 g/cm3
Boiling Point: 443.2 °C at 760 mmHg
Flash Point: 221.8 °C
PSA: 78.10000
LogP: 2.08630
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Specification

The 4-Chloro-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-4-amine, with the CAS registry number 55694-04-7, is also known as 4-Chloro-5-[(3,4,5-trimethoxyphenyl)methyl]-2-pyrimidinamine. Its EINECS number is 259-757-2. This chemical's molecular formula is C14H17ClN3O3 and molecular weight is 310.76. What's more, its systematic name is 4-Chloro-5-(3,4,5-trimethoxybenzyl)-1,4-dihydropyrimidin-4-amine.

Physical properties of 4-Chloro-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-4-amine are: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 1.11; (6)ACD/BCF (pH 7.4): 2.16; (7)ACD/KOC (pH 5.5): 31.04; (8)ACD/KOC (pH 7.4): 60.12; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 78.73 cm3; (15)Molar Volume: 238.7 cm3; (16)Polarizability: 31.21×10-24 cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 221.8 °C; (20)Enthalpy of Vaporization: 70.08 kJ/mol; (21)Boiling Point: 443.2 °C at 760 mmHg; (22)Vapour Pressure: 4.74E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CNC=NC2(N)Cl
(2)InChI: InChI=1S/C14H18ClN3O3/c1-19-11-5-9(6-12(20-2)13(11)21-3)4-10-7-17-8-18-14(10,15)16/h5-8H,4,16H2,1-3H3,(H,17,18)
(3)InChIKey: KQENTMUKOJQLHZ-UHFFFAOYSA-N