2,5,6-triamino-3-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 250873
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: n1c(n(c(=O)c(c1N)N)C)N
• Canonical SMILES: Nc1nc(N)c(c(=O)n1C)N
• InChI: InChI=1S/C5H9N5O/c1-10-4(11)2(6)3(7)9-5(10)8/h6-7H2,1H3,(H2,8,9)
• InChIKey: NGGRKPGEGTWGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-triamino-3-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,5,6-triamino-3-methylpyrimidin-4-one
• Synonyms: 2,5,6-triamino-3-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 45864-29-7
• MDL Number: MFCD07692302
• PubChem SID: 164306783
• PubChem CID: 425138

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1224418
• LogD (pH = 7.4): -1.9497097
• Log P: -1.9469913
• Molar Refractivity: 49.6061 cm^3
• Polarizability: 14.414444 Å^3
• Polar Surface Area: 110.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.957

Product Information

• Purity: 95%