N-[6-amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]formamide

• ChemBase ID: 160094
• Molecular Formular: C10H16N4O3
• Molecular Mass: 240.25904
• Monoisotopic Mass: 240.12224039
• SMILES: c1(=O)n(c(=O)n(c(c1NC=O)N)CC(C)C)C
• Canonical SMILES: O=CNc1c(N)n(CC(C)C)c(=O)n(c1=O)C
• InChI: InChI=1S/C10H16N4O3/c1-6(2)4-14-8(11)7(12-5-15)9(16)13(3)10(14)17/h5-6H,4,11H2,1-3H3,(H,12,15)
• InChIKey: LMOKKAVXMYWEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]formamide
• IUPAC Traditional name: N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]formamide
• Synonyms: N-[6-Amino-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]- formamide; 4-Amino-5-formylamino-3-isobutyl-1-methylpyrimidine-2,6-dione

Database IDs

• CAS Number: 130332-59-1
• PubChem SID: 162254229
• PubChem CID: 4116255

CALCULATED PROPERTIES

• Acid pKa: 12.560835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77883375
• LogD (pH = 7.4): -0.77869684
• Log P: -0.7786924
• Molar Refractivity: 71.0211 cm^3
• Polarizability: 23.055445 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol; Water (Hot)
• Apperance: White Crystals
• Melting Point: 268-269°C

DETAILS

Toronto Research Chemicals - A609650

Antiobesity agents containing xanthine derivatives.