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

• ChemBase ID: 230983
• Molecular Formular: C9H16N4O2
• Molecular Mass: 212.24894
• Monoisotopic Mass: 212.12732577
• SMILES: n1(c(c(c(=O)[nH]c1=O)NC)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NC
• InChI: InChI=1S/C9H16N4O2/c1-3-4-5-13-7(10)6(11-2)8(14)12-9(13)15/h11H,3-5,10H2,1-2H3,(H,12,14,15)
• InChIKey: HDWDJIRYLSHJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964649
• PubChem SID: 164286893
• PubChem CID: 2384495

CALCULATED PROPERTIES

• Acid pKa: 9.73296
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2615187
• LogD (pH = 7.4): -0.26234466
• Log P: -0.26034012
• Molar Refractivity: 66.0751 cm^3
• Polarizability: 21.092361 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.177

Product Information

• Purity: 95%