6-amino-1-butyl-5-[(2-methylpropyl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231108
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC(C)C)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCC(C)C
• InChI: InChI=1S/C12H22N4O2/c1-4-5-6-16-10(13)9(14-7-8(2)3)11(17)15-12(16)18/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)
• InChIKey: NEVPOYBLIBCYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964584
• PubChem SID: 164287018
• PubChem CID: 2384333

CALCULATED PROPERTIES

• Acid pKa: 9.732101
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9816416
• LogD (pH = 7.4): 0.98194
• 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%