4-N,6-N-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine

• ChemBase ID: 127617
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: C1CCCC1Nc1nc(SC)nc(c1[N+](=O)[O-])NC1CCCC1
• Canonical SMILES: CSc1nc(NC2CCCC2)c(c(n1)NC1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
• InChIKey: GSGVDKOCBKBMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,6-N-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
• IUPAC Traditional name: 4-N,6-N-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
• Synonyms: GS-39783

Database IDs

• CAS Number: 39069-52-8
• PubChem SID: 162221935
• PubChem CID: 6604928
• Wikipedia Title: GS-39783

CALCULATED PROPERTIES

• Acid pKa: 14.12996
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.427066
• LogD (pH = 7.4): 5.440425
• Log P: 5.440598
• Molar Refractivity: 96.5929 cm^3
• Polarizability: 34.599895 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false