3-methyl-2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 40791
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1(c(=O)n(cc(c1=O)C#N)CC=C)C
• Canonical SMILES: Cn1c(=O)n(CC=C)cc(c1=O)C#N
• InChI: InChI=1S/C9H9N3O2/c1-3-4-12-6-7(5-10)8(13)11(2)9(12)14/h3,6H,1,4H2,2H3
• InChIKey: VRNHCODZJUFHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 3-methyl-2,4-dioxo-1-(prop-2-en-1-yl)pyrimidine-5-carbonitrile
• Synonyms: 1-Allyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD01315929
• PubChem SID: 162045554
• PubChem CID: 2763650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13516958
• LogD (pH = 7.4): 0.13516958
• Log P: 0.13516958
• Molar Refractivity: 49.979 cm^3
• Polarizability: 18.417831 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%