pyrimidine-4,6-diamine

• ChemBase ID: 291412
• Molecular Formular: C4H6N4
• Molecular Mass: 110.11724
• Monoisotopic Mass: 110.05924621
• SMILES: Nc1cc(N)ncn1
• Canonical SMILES: Nc1ncnc(c1)N
• InChI: InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)
• InChIKey: MISVBCMQSJUHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,6-diamine
• IUPAC Traditional name: pyrimidine-4,6-diamine
• Synonyms: 4,6-Diaminopyrimidine

Database IDs

• CAS Number: 2434-56-2
• MDL Number: MFCD00044572
• PubChem SID: 180676943
• PubChem CID: 79608

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.123213
• LogD (pH = 7.4): -0.77821755
• Log P: -0.4192014
• Molar Refractivity: 32.7501 cm^3
• Polarizability: 10.836205 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%