1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 39966
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)C
• Canonical SMILES: Cn1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C6H5N3O2/c1-9-3-4(2-7)5(10)8-6(9)11/h3H,1H3,(H,8,10,11)
• InChIKey: YTJSNMJWGAJURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile; 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 7465-66-9
• MDL Number: MFCD00172902
• PubChem SID: 161003273
• PubChem CID: 235106

CALCULATED PROPERTIES

• Acid pKa: 2.2155023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7435834
• LogD (pH = 7.4): -2.7624547
• Log P: -0.8197563
• Molar Refractivity: 35.9196 cm^3
• Polarizability: 13.213677 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 267 - 270 °C; 267-270°C
• Hydrophobicity(logP): -0.987

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%