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

• ChemBase ID: 121715
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C11H10ClN3O2/c12-8-4-2-1-3-7(8)6-15-9(13)5-10(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)
• InChIKey: MQOJPYCQCAMMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216068
• PubChem CID: 1526618

CALCULATED PROPERTIES

• Acid pKa: 9.409903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1940361
• LogD (pH = 7.4): 1.191507
• Log P: 1.1957035
• Molar Refractivity: 73.2194 cm^3
• Polarizability: 24.056519 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true