6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 72328
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1(c(=O)n(c(c(c1=O)C=O)N)C)C
• Canonical SMILES: O=Cc1c(N)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H9N3O3/c1-9-5(8)4(3-11)6(12)10(2)7(9)13/h3H,8H2,1-2H3
• InChIKey: LGXGZORRPBTMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde; 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde

Database IDs

• CAS Number: 54660-80-9
• MDL Number: MFCD00091834
• PubChem SID: 162037359
• PubChem CID: 294688

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4806149
• LogD (pH = 7.4): -1.4805127
• Log P: -1.4805114
• Molar Refractivity: 53.8476 cm^3
• Polarizability: 16.43746 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Partition Coefficient: -1.326
• Hydrophobicity(logP): -0.346

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%; 97%