6-amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 232548
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1(c(=O)n(c(=O)c(c1N)C=O)C)CC(C)C
• Canonical SMILES: O=Cc1c(N)n(CC(C)C)c(=O)n(c1=O)C
• InChI: InChI=1S/C10H15N3O3/c1-6(2)4-13-8(11)7(5-14)9(15)12(3)10(13)16/h5-6H,4,11H2,1-3H3
• InChIKey: YQEUPOYACKBOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 6-amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD04612985
• PubChem SID: 164288458
• PubChem CID: 2461611

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23630369
• LogD (pH = 7.4): -0.2362094
• Log P: -0.2362082
• Molar Refractivity: 67.5918 cm^3
• Polarizability: 21.893147 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%