[4-({2-amino-6-chloro-5-[(E)-2-(4-chlorophenyl)diazen-1-yl]pyrimidin-4-yl}amino)cyclopent-2-en-1-yl](2H2)methanol

• ChemBase ID: 159958
• Molecular Formular: C16H16Cl2N6O
• Molecular Mass: 379.24384
• Monoisotopic Mass: 378.07626452
• SMILES: C1=CC(CC1Nc1nc(nc(c1/N=N/c1ccc(cc1)Cl)Cl)N)CO
• Canonical SMILES: OCC1C=CC(C1)Nc1nc(N)nc(c1/N=N/c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C16H16Cl2N6O/c17-10-2-5-11(6-3-10)23-24-13-14(18)21-16(19)22-15(13)20-12-4-1-9(7-12)8-25/h1-6,9,12,25H,7-8H2,(H3,19,20,21,22)/b24-23+
• InChIKey: KZQMZONKDSNMSL-WCWDXBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({2-amino-6-chloro-5-[(E)-2-(4-chlorophenyl)diazen-1-yl]pyrimidin-4-yl}amino)cyclopent-2-en-1-yl](^2H₂)methanol
• IUPAC Traditional name: [4-({2-amino-6-chloro-5-[(E)-2-(4-chlorophenyl)diazen-1-yl]pyrimidin-4-yl}amino)cyclopent-2-en-1-yl](^2H₂)methanol
• Synonyms: (1R,4S)-rel-4-[[2-Amino-6-chloro-5-[(4-chlorophenyl)azo]-4-pyrimidinyl]amino]-2-cyclopentene-1-methanol-d2

Database IDs

• PubChem SID: 162254093
• PubChem CID: 71313184

CALCULATED PROPERTIES

• Acid pKa: 14.77323
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.8718615
• LogD (pH = 7.4): 3.8778958
• Log P: 3.8779733
• Molar Refractivity: 106.642 cm^3
• Polarizability: 36.669426 Å^3
• Polar Surface Area: 108.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603607

Labelled Carbovir intermediate.