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

• ChemBase ID: 289385
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: O=c1[nH]c(N)nc(N)c1N
• Canonical SMILES: Nc1nc(N)c(c(=O)[nH]1)N
• InChI: InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
• InChIKey: SYEYEGBZVSWYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1004-75-7
• PubChem SID: 180674916
• PubChem CID: 70488

CALCULATED PROPERTIES

• Acid pKa: 7.846207
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.314962
• LogD (pH = 7.4): -2.294161
• Log P: -2.1706674
• Molar Refractivity: 44.7094 cm^3
• Polarizability: 12.600639 Å^3
• Polar Surface Area: 119.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%