4-chloro-6-(4-methoxyphenyl)-2-(pyridin-2-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 40412
• Molecular Formular: C17H11ClN4O
• Molecular Mass: 322.74844
• Monoisotopic Mass: 322.06213867
• SMILES: c1(nc(nc(c1C#N)Cl)c1ccccn1)c1ccc(cc1)OC
• Canonical SMILES: N#Cc1c(Cl)nc(nc1c1ccc(cc1)OC)c1ccccn1
• InChI: InChI=1S/C17H11ClN4O/c1-23-12-7-5-11(6-8-12)15-13(10-19)16(18)22-17(21-15)14-4-2-3-9-20-14/h2-9H,1H3
• InChIKey: FICABWQVBPUWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-methoxyphenyl)-2-(pyridin-2-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-6-(4-methoxyphenyl)-2-(pyridin-2-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-6-(4-methoxyphenyl)-2-(2-pyridinyl)-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD08056610
• PubChem SID: 162045175
• PubChem CID: 18525977

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1105533
• LogD (pH = 7.4): 4.1105924
• Log P: 4.110593
• Molar Refractivity: 98.4196 cm^3
• Polarizability: 35.18778 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 224 °C; 215-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%