4-amino-1-butyl-1,2,5,6-tetrahydropyrimidin-2-one

• ChemBase ID: 234401
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: N1=C(CCN(C1=O)CCCC)N
• Canonical SMILES: CCCCN1CCC(=NC1=O)N
• InChI: InChI=1S/C8H15N3O/c1-2-3-5-11-6-4-7(9)10-8(11)12/h2-6H2,1H3,(H2,9,10,12)
• InChIKey: QIWCIFXYGMXGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 877-54-3
• MDL Number: MFCD06357406
• PubChem SID: 164290311
• PubChem CID: 243298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15046649
• LogD (pH = 7.4): -0.049362104
• Log P: -0.047907792
• Molar Refractivity: 46.495 cm^3
• Polarizability: 17.825283 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%