(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

• ChemBase ID: 5507
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: COc1cccc(c1)c1cccc([C@]2(C)CC(=O)N(C)C(=N2)N)c1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C
• InChI: InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1
• InChIKey: LQOCXPOKEPYGTJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444345; 160968935
• PubChem CID: 17749735

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.226143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.537172
• LogD (pH = 7.4): 2.573351
• Log P: 2.6346674
• Molar Refractivity: 93.3418 cm^3
• Polarizability: 37.1909 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -4.29
• Solubility (Water): 1.67e-02 g/l

DETAILS

DrugBank - DB07874

Drug information: experimental