5,6-diamino-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 166826
• Molecular Formular: C6H10N4OS
• Molecular Mass: 186.2348
• Monoisotopic Mass: 186.05753196
• SMILES: c1(c(=O)n(c(nc1N)SC)C)N
• Canonical SMILES: CSc1nc(N)c(c(=O)n1C)N
• InChI: InChI=1S/C6H10N4OS/c1-10-5(11)3(7)4(8)9-6(10)12-2/h7-8H2,1-2H3
• InChIKey: DKIXTKJRMXEYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-3-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-diamino-3-methyl-2-(methylsulfanyl)pyrimidin-4-one
• Synonyms: 5,6-Diamino-3-methyl-2-methylthio-4(3H)pyrimidinone

Database IDs

• CAS Number: 39008-28-1
• PubChem SID: 162260959
• PubChem CID: 181605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29677922
• LogD (pH = 7.4): -0.29669294
• Log P: -0.29669183
• Molar Refractivity: 58.7266 cm^3
• Polarizability: 18.164553 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Tan Solid
• Melting Point: 255°C

DETAILS

Toronto Research Chemicals - D416374

A useful synthetic intermediate.