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

• ChemBase ID: 121711
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: n1(c(=O)[nH]c(=O)cc1N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C10H8ClN3O2/c11-6-2-1-3-7(4-6)14-8(12)5-9(15)13-10(14)16/h1-5H,12H2,(H,13,15,16)
• InChIKey: LLNXXVFAHIKVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216064
• PubChem CID: 1526881

CALCULATED PROPERTIES

• Acid pKa: 8.887993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1290087
• LogD (pH = 7.4): 1.1154559
• Log P: 1.1291889
• Molar Refractivity: 68.3844 cm^3
• Polarizability: 22.216957 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true