4-(1H-indol-3-yl)pyrimidin-2-amine

• ChemBase ID: 60952
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c1(c[nH]c2c1cccc2)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H10N4/c13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H,(H2,13,14,16)
• InChIKey: QNMZWFNNJMGJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1H-indol-3-yl)pyrimidin-2-amine
• Synonyms: 4-(1H-Indol-3-yl)pyrimidin-2-amine

Database IDs

• MDL Number: MFCD11058049
• PubChem SID: 162026693
• PubChem CID: 400433

CALCULATED PROPERTIES

• Acid pKa: 14.745623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0240324
• LogD (pH = 7.4): 2.0313392
• Log P: 2.031433
• Molar Refractivity: 63.2194 cm^3
• Polarizability: 25.935345 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false