6-amino-2-(2,3-dihydro-1H-indol-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60983
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: c1(nc(cc(=O)[nH]1)N)N1c2c(CC1)cccc2
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C12H12N4O/c13-10-7-11(17)15-12(14-10)16-6-5-8-3-1-2-4-9(8)16/h1-4,7H,5-6H2,(H3,13,14,15,17)
• InChIKey: VVPRPPCTZQISAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2,3-dihydro-1H-indol-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(2,3-dihydroindol-1-yl)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-(2,3-dihydro-1H-indol-1-yl)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06754859
• PubChem SID: 162026724
• PubChem CID: 4973990

CALCULATED PROPERTIES

• Acid pKa: 11.149084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0999234
• LogD (pH = 7.4): 1.1080625
• Log P: 1.1082369
• Molar Refractivity: 74.9619 cm^3
• Polarizability: 23.814005 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false