4-amino-1-(butan-2-yl)-1,2,5,6-tetrahydropyrimidin-2-one

• ChemBase ID: 234482
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: C1(=O)N=C(CCN1C(CC)C)N
• Canonical SMILES: CC(N1CCC(=NC1=O)N)CC
• InChI: InChI=1S/C8H15N3O/c1-3-6(2)11-5-4-7(9)10-8(11)12/h6H,3-5H2,1-2H3,(H2,9,10,12)
• InChIKey: PYZYLWWXHFRBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(butan-2-yl)-1,2,5,6-tetrahydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-(sec-butyl)-5,6-dihydropyrimidin-2-one
• Synonyms: 4-amino-1-sec-butyl-5,6-dihydropyrimidin-2(1H)-one

Database IDs

• MDL Number: MFCD06357389
• PubChem SID: 164290392
• PubChem CID: 3275309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17268932
• LogD (pH = 7.4): -0.0772646
• Log P: -0.075901434
• Molar Refractivity: 46.3128 cm^3
• Polarizability: 17.825283 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%