6-amino-1-butyl-5-(butylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 230747
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCC)N)CCCC
• Canonical SMILES: CCCCNc1c(=O)[nH]c(=O)n(c1N)CCCC
• InChI: InChI=1S/C12H22N4O2/c1-3-5-7-14-9-10(13)16(8-6-4-2)12(18)15-11(9)17/h14H,3-8,13H2,1-2H3,(H,15,17,18)
• InChIKey: HAJHLGSWGZLAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-butyl-5-(butylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-butyl-5-(butylamino)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-butyl-5-butylamino-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03949034
• PubChem SID: 164286657
• PubChem CID: 2341171

CALCULATED PROPERTIES

• Acid pKa: 9.732143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0617408
• LogD (pH = 7.4): 1.0615424
• Log P: 1.0635589
• Molar Refractivity: 79.9487 cm^3
• Polarizability: 26.583208 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%