5,6-diamino-1-benzyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 124930
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1(c(c(c(=O)[nH]c1=O)N)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1N)N)Cc1ccccc1
• InChI: InChI=1S/C11H12N4O2/c12-8-9(13)15(11(17)14-10(8)16)6-7-4-2-1-3-5-7/h1-5H,6,12-13H2,(H,14,16,17)
• InChIKey: CADWRZPSQGRYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219283
• PubChem CID: 10752032

CALCULATED PROPERTIES

• Acid pKa: 9.73089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2927331
• LogD (pH = 7.4): -0.29435033
• Log P: -0.29234642
• Molar Refractivity: 72.0395 cm^3
• Polarizability: 23.288105 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true