5,6-diamino-1-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 122344
• Molecular Formular: C10H9ClN4O2
• Molecular Mass: 252.65706
• Monoisotopic Mass: 252.04140323
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)c1ccc(cc1)Cl
• Canonical SMILES: Nc1n(c2ccc(cc2)Cl)c(=O)[nH]c(=O)c1N
• InChI: InChI=1S/C10H9ClN4O2/c11-5-1-3-6(4-2-5)15-8(13)7(12)9(16)14-10(15)17/h1-4H,12-13H2,(H,14,16,17)
• InChIKey: QDBLBKLKHLHVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1-(4-chlorophenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5,6-diamino-1-(4-chlorophenyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5,6-diamino-1-(4-chlorophenyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• PubChem SID: 162216697
• PubChem CID: 16394880

CALCULATED PROPERTIES

• Acid pKa: 8.660589
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24488597
• LogD (pH = 7.4): 0.2222524
• Log P: 0.24518359
• Molar Refractivity: 72.0093 cm^3
• Polarizability: 23.376701 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true