1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

• ChemBase ID: 11402
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1(c(=O)n(c(c(c1=O)C=O)C)C)C
• Canonical SMILES: O=Cc1c(C)n(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C8H10N2O3/c1-5-6(4-11)7(12)10(3)8(13)9(5)2/h4H,1-3H3
• InChIKey: VNXFLIBHSUIVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 1,3,4-trimethyl-2,6-dioxopyrimidine-5-carbaldehyde
• Synonyms: 1,3,6-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 23941-84-6
• MDL Number: MFCD03043645
• PubChem SID: 160974709
• PubChem CID: 777442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7772393
• LogD (pH = 7.4): -0.7772393
• Log P: -0.7772393
• Molar Refractivity: 46.7307 cm^3
• Polarizability: 17.085938 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false