4,6-diaminopyrimidine-5-carboxamide

• ChemBase ID: 807617
• Molecular Formular: C5H7N5O
• Molecular Mass: 153.14198
• Monoisotopic Mass: 153.06505987
• SMILES: c1(c(ncnc1N)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)ncnc1N
• InChI: InChI=1S/C5H7N5O/c6-3-2(5(8)11)4(7)10-1-9-3/h1H,(H2,8,11)(H4,6,7,9,10)
• InChIKey: PMFVAKQFYPLWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminopyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-diaminopyrimidine-5-carboxamide
• Synonyms: 4,6-DIAMINOPYRIMIDINE-5-CARBOXAMIDE

Database IDs

• CAS Number: 500897-57-4

CALCULATED PROPERTIES

• Acid pKa: 13.180935
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1658496
• LogD (pH = 7.4): -0.30737165
• Log P: -0.2685611
• Molar Refractivity: 41.8285 cm^3
• Polarizability: 13.771849 Å^3
• Polar Surface Area: 120.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%