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

• ChemBase ID: 231804
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCC(C)C)N)CC(C)C
• Canonical SMILES: CC(CNc1c(=O)[nH]c(=O)n(c1N)CC(C)C)C
• InChI: InChI=1S/C12H22N4O2/c1-7(2)5-14-9-10(13)16(6-8(3)4)12(18)15-11(9)17/h7-8,14H,5-6,13H2,1-4H3,(H,15,17,18)
• InChIKey: VNVWSZFHMBSHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982100
• PubChem SID: 164287714
• PubChem CID: 2366802

CALCULATED PROPERTIES

• Acid pKa: 9.731666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.90205324
• LogD (pH = 7.4): 0.90234226
• Log P: 0.9043672
• Molar Refractivity: 79.6899 cm^3
• Polarizability: 26.583208 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.504

Product Information

• Purity: 95%