6-amino-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 121714
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C11H10ClN3O2/c12-8-3-1-7(2-4-8)6-15-9(13)5-10(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)
• InChIKey: HGWQNUBKCNLWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-[(4-chlorophenyl)methyl]-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-1-(4-chlorobenzyl)pyrimidine-2,4(1H,3H)-dione; 6-amino-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD06260079
• PubChem SID: 162216067
• PubChem CID: 1526620

CALCULATED PROPERTIES

• Acid pKa: 9.709985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1940607
• LogD (pH = 7.4): 1.1935854
• Log P: 1.1957035
• Molar Refractivity: 73.2194 cm^3
• Polarizability: 24.052069 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%