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

• ChemBase ID: 40790
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)CC=C
• Canonical SMILES: C=CCn1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C8H7N3O2/c1-2-3-11-5-6(4-9)7(12)10-8(11)13/h2,5H,1,3H2,(H,10,12,13)
• InChIKey: LPDJFWOEFJOJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25855-27-0
• MDL Number: MFCD01315928
• PubChem SID: 162045553
• PubChem CID: 2763649

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.9952723
• LogD (pH = 7.4): -2.0309758
• Log P: -0.08850649
• Molar Refractivity: 45.0823 cm^3
• Polarizability: 16.593708 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.5013554
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%