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

• ChemBase ID: 230745
• Molecular Formular: C13H24N4O2
• Molecular Mass: 268.35526
• Monoisotopic Mass: 268.18992603
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCC(C)C)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCCC(C)C
• InChI: InChI=1S/C13H24N4O2/c1-4-5-8-17-11(14)10(12(18)16-13(17)19)15-7-6-9(2)3/h9,15H,4-8,14H2,1-3H3,(H,16,18,19)
• InChIKey: MYVXAFZUGGZIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949035
• PubChem SID: 164286655
• PubChem CID: 2341172

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.348641
• LogD (pH = 7.4): 1.34856
• Log P: 1.350578
• Molar Refractivity: 84.4973 cm^3
• Polarizability: 28.417162 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.732142

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%