1-(4-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 39702
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c1(=O)[nH]c(=O)c(cn1c1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)n1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H9N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
• InChIKey: IUHGJPXHOBKFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 75837-81-9
• MDL Number: MFCD00172921
• PubChem SID: 161003009
• PubChem CID: 608339

CALCULATED PROPERTIES

• Acid pKa: 1.675448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2568119
• LogD (pH = 7.4): -1.2623426
• Log P: 0.68053085
• Molar Refractivity: 62.1604 cm^3
• Polarizability: 23.394936 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 318 °C; 315-318°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%