2-amino-6-(3-methylbutyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60905
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: [nH]1c(nc(cc1=O)CCC(C)C)N
• Canonical SMILES: CC(CCc1nc(N)[nH]c(=O)c1)C
• InChI: InChI=1S/C9H15N3O/c1-6(2)3-4-7-5-8(13)12-9(10)11-7/h5-6H,3-4H2,1-2H3,(H3,10,11,12,13)
• InChIKey: ZIJBPFPFSGVPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(3-methylbutyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-6-(3-methylbutyl)-3H-pyrimidin-4-one
• Synonyms: 2-Amino-6-(3-methylbutyl)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD13811672
• PubChem SID: 162026646
• PubChem CID: 28963977

CALCULATED PROPERTIES

• Acid pKa: 11.445852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0476952
• LogD (pH = 7.4): 1.1143332
• Log P: 1.1152887
• Molar Refractivity: 52.2422 cm^3
• Polarizability: 19.415352 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds