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

• ChemBase ID: 250595
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H5N3O2/c1-3-4(2-7)5(10)9-6(11)8-3/h1H3,(H2,8,9,10,11)
• InChIKey: XUBWKPSLBXEADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carbonitrile
• Synonyms: 6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 5900-40-3
• MDL Number: MFCD07355755
• PubChem SID: 164306505
• PubChem CID: 351378

CALCULATED PROPERTIES

• Acid pKa: 2.5383546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7450674
• LogD (pH = 7.4): -2.784944
• Log P: -0.8413597
• Molar Refractivity: 36.842 cm^3
• Polarizability: 13.213677 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 351 - 353°C
• Hydrophobicity(logP): -0.204

Product Information

• Purity: 95%