5-(propan-2-yl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 309724
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(=O)ncc(c[nH]1)C(C)C
• Canonical SMILES: CC(c1cnc(=O)[nH]c1)C
• InChI: InChI=1S/C7H10N2O/c1-5(2)6-3-8-7(10)9-4-6/h3-5H,1-2H3,(H,8,9,10)
• InChIKey: HVRFSEPZTBMEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-isopropyl-1H-pyrimidin-2-one
• Synonyms: 5-isopropyl-2(1H)-pyrimidinone

Database IDs

• CAS Number: 64171-58-0
• MDL Number: MFCD11520869

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48072368
• LogD (pH = 7.4): 0.48027784
• Log P: 0.48073182
• Molar Refractivity: 38.5855 cm^3
• Polarizability: 14.595169 Å^3
• Polar Surface Area: 41.46 Å^2