(6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

• ChemBase ID: 5163
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: COc1cccc(c1)c1cccc(CC[C@]2(C)CC(=O)N(C)C(=N2)N)c1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C
• InChI: InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
• InChIKey: VDFBMQAUECXNKR-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one
• IUPAC Traditional name: (6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-5H-pyrimidin-4-one
• Synonyms: (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

Database IDs

• PubChem SID: 99443990; 160968593
• PubChem CID: 16040323

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.172722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0887852
• LogD (pH = 7.4): 3.273248
• Log P: 3.3678973
• Molar Refractivity: 102.6978 cm^3
• Polarizability: 40.807487 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.96
• Solubility (Water): 3.84e-03 g/l

DETAILS

DrugBank - DB07519

Drug information: experimental