6-amino-1-benzyl-5-(cyclopentylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 229925
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(c(c(c(=O)[nH]c1=O)NC1CCCC1)N)Cc1ccccc1
• Canonical SMILES: Nc1n(Cc2ccccc2)c(=O)[nH]c(=O)c1NC1CCCC1
• InChI: InChI=1S/C16H20N4O2/c17-14-13(18-12-8-4-5-9-12)15(21)19-16(22)20(14)10-11-6-2-1-3-7-11/h1-3,6-7,12,18H,4-5,8-10,17H2,(H,19,21,22)
• InChIKey: BBROWDOAEYMSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965300
• PubChem SID: 164285835
• PubChem CID: 2386141

CALCULATED PROPERTIES

• Acid pKa: 9.722382
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4928932
• LogD (pH = 7.4): 1.4928713
• Log P: 1.4949359
• Molar Refractivity: 93.2273 cm^3
• Polarizability: 31.743149 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%