3,10,10,10a-tetramethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 190169
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C12(N(c3c(C2(C)C)cccc3)CC(C(=O)N1)C)C
• Canonical SMILES: O=C1NC2(C)N(CC1C)c1c(C2(C)C)cccc1
• InChI: InChI=1S/C15H20N2O/c1-10-9-17-12-8-6-5-7-11(12)14(2,3)15(17,4)16-13(10)18/h5-8,10H,9H2,1-4H3,(H,16,18)
• InChIKey: AEHJWSHZRUZMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,10,10,10a-tetramethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 3,10,10,10a-tetramethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164246079
• PubChem CID: 3797464

CALCULATED PROPERTIES

• Acid pKa: 11.713362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.941283
• LogD (pH = 7.4): 2.9412649
• Log P: 2.9412835
• Molar Refractivity: 72.5337 cm^3
• Polarizability: 27.789248 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds