4-amino-1-(3-methylbutyl)-1,2,5,6-tetrahydropyrimidin-2-one

• ChemBase ID: 234417
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: N1=C(CCN(C1=O)CCC(C)C)N
• Canonical SMILES: CC(CCN1CCC(=NC1=O)N)C
• InChI: InChI=1S/C9H17N3O/c1-7(2)3-5-12-6-4-8(10)11-9(12)13/h7H,3-6H2,1-2H3,(H2,10,11,13)
• InChIKey: OBTHJGUBFUJLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(3-methylbutyl)-1,2,5,6-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-(3-methylbutyl)-5,6-dihydropyrimidin-2-one
• Synonyms: 4-amino-1-(3-methylbutyl)-5,6-dihydropyrimidin-2(1H)-one

Database IDs

• MDL Number: MFCD06356496
• PubChem SID: 164290327
• PubChem CID: 3527850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.123868614
• LogD (pH = 7.4): 0.2374524
• Log P: 0.2391113
• Molar Refractivity: 51.0436 cm^3
• Polarizability: 19.660357 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.497

Product Information

• Purity: 95%