pyrimidin-4-amine hydrochloride

• ChemBase ID: 87638
• Molecular Formular: C4H6ClN3
• Molecular Mass: 131.56354
• Monoisotopic Mass: 131.02502489
• SMILES: n1cnc(cc1)N.Cl
• Canonical SMILES: Nc1ccncn1.Cl
• InChI: InChI=1S/C4H5N3.ClH/c5-4-1-2-6-3-7-4;/h1-3H,(H2,5,6,7);1H
• InChIKey: XXHGDLJQCZLECB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: pyrimidin-4-amine hydrochloride
• Synonyms: Pyrimidin-4-amine hydrochloride; 4-Aminopyrimidine hydrochloride

Database IDs

• MDL Number: MFCD09702435
• PubChem SID: 162074678
• PubChem CID: 18788538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47133988
• LogD (pH = 7.4): -0.18997876
• Log P: -0.18473297
• Molar Refractivity: 27.7362 cm^3
• Polarizability: 9.681904 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant