4-(naphthalen-1-yl)pyrimidin-2-amine

• ChemBase ID: 59577
• Molecular Formular: C14H11N3
• Molecular Mass: 221.25724
• Monoisotopic Mass: 221.09529737
• SMILES: n1c(c2c3c(ccc2)cccc3)ccnc1N
• Canonical SMILES: Nc1nccc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H11N3/c15-14-16-9-8-13(17-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H2,15,16,17)
• InChIKey: GWDXAKCWBPZHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(naphthalen-1-yl)pyrimidin-2-amine
• Synonyms: 4-(naphthalen-1-yl)pyrimidin-2-amine; 4-(1-Naphthyl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD03407837
• PubChem SID: 162064340
• PubChem CID: 21846242

CALCULATED PROPERTIES

• Acid pKa: 16.519403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9096434
• LogD (pH = 7.4): 2.921988
• Log P: 2.922148
• Molar Refractivity: 68.5831 cm^3
• Polarizability: 28.30643 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false