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

• ChemBase ID: 39758
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)Cc1ccncc1
• Canonical SMILES: N#Cc1cn(Cc2ccncc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H8N4O2/c12-5-9-7-15(11(17)14-10(9)16)6-8-1-3-13-4-2-8/h1-4,7H,6H2,(H,14,16,17)
• InChIKey: XFMRRBNJTBAMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dioxo-1-(pyridin-4-ylmethyl)-3H-pyrimidine-5-carbonitrile
• Synonyms: 2,4-Dioxo-1-(4-pyridinylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00974184
• PubChem SID: 161003065
• PubChem CID: 2765658

CALCULATED PROPERTIES

• Acid pKa: 2.1996858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3468947
• LogD (pH = 7.4): -2.2572796
• Log P: -2.6248384
• Molar Refractivity: 58.3753 cm^3
• Polarizability: 21.832705 Å^3
• Polar Surface Area: 86.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315 °C; 313-315°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%