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

• ChemBase ID: 231626
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCCC)N)CC(C)C
• Canonical SMILES: CCCCNc1c(=O)[nH]c(=O)n(c1N)CC(C)C
• InChI: InChI=1S/C12H22N4O2/c1-4-5-6-14-9-10(13)16(7-8(2)3)12(18)15-11(9)17/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)
• InChIKey: QXTFPADPHONNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984479
• PubChem SID: 164287536
• PubChem CID: 3813450

CALCULATED PROPERTIES

• Acid pKa: 9.731709
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.982151
• LogD (pH = 7.4): 0.9819447
• Log P: 0.9839631
• Molar Refractivity: 79.8193 cm^3
• Polarizability: 26.583208 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%