1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 97804
• Molecular Formular: C13H9ClF3N5O2
• Molecular Mass: 359.6910696
• Monoisotopic Mass: 359.03968689
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NCCn1c(=O)[nH]c(=O)c(c1)C#N
• Canonical SMILES: N#Cc1cn(CCNc2ncc(cc2Cl)C(F)(F)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H9ClF3N5O2/c14-9-3-8(13(15,16)17)5-20-10(9)19-1-2-22-6-7(4-18)11(23)21-12(22)24/h3,5-6H,1-2H2,(H,19,20)(H,21,23,24)
• InChIKey: LDOOVXMCUJAASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-[2-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]ethyl]-5-cyano-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD00172995
• PubChem SID: 162084350
• PubChem CID: 1473895

CALCULATED PROPERTIES

• Acid pKa: 1.949497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.625774
• LogD (pH = 7.4): -0.62947536
• Log P: -0.4426865
• Molar Refractivity: 79.1375 cm^3
• Polarizability: 28.195055 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217°C

Safety Information

• Storage Warning: Irritant