5-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-2-[(2-methylpropyl)sulfanyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 218429
• Molecular Formular: C19H21ClN4O2S
• Molecular Mass: 404.91364
• Monoisotopic Mass: 404.10737461
• SMILES: c1(c(nc([nH]c1=O)SCC(C)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: CC(CSc1nc(O)c(c(=O)[nH]1)C1NCCc2c1[nH]c1c2cc(cc1)Cl)C
• InChI: InChI=1S/C19H21ClN4O2S/c1-9(2)8-27-19-23-17(25)14(18(26)24-19)16-15-11(5-6-21-16)12-7-10(20)3-4-13(12)22-15/h3-4,7,9,16,21-22H,5-6,8H2,1-2H3,(H2,23,24,25,26)
• InChIKey: JXWZIFZCFJGGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-2-[(2-methylpropyl)sulfanyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-hydroxy-2-[(2-methylpropyl)sulfanyl]-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164274339
• PubChem CID: 16408394

CALCULATED PROPERTIES

• Acid pKa: 6.7864866
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.4250598
• LogD (pH = 7.4): 3.4782317
• Log P: 3.46475
• Molar Refractivity: 118.266 cm^3
• Polarizability: 43.043343 Å^3
• Polar Surface Area: 89.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds