4-[7-(bromomethyl)-2-chloropyrido[2,3-d]pyrimidin-4-yl]morpholine

• ChemBase ID: 65899
• Molecular Formular: C12H12BrClN4O
• Molecular Mass: 343.60688
• Monoisotopic Mass: 341.9883007
• SMILES: c1c(nc2c(c1)c(nc(n2)Cl)N1CCOCC1)CBr
• Canonical SMILES: BrCc1ccc2c(n1)nc(nc2N1CCOCC1)Cl
• InChI: InChI=1S/C12H12BrClN4O/c13-7-8-1-2-9-10(15-8)16-12(14)17-11(9)18-3-5-19-6-4-18/h1-2H,3-7H2
• InChIKey: QWKYGOMPVPPFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(bromomethyl)-2-chloropyrido[2,3-d]pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[7-(bromomethyl)-2-chloropyrido[2,3-d]pyrimidin-4-yl]morpholine
• Synonyms: 4-(7-(Bromomethyl)-2-chloropyrido-[2,3-d]pyrimidin-4-yl)morpholine

Database IDs

• CAS Number: 1227958-17-9
• MDL Number: MFCD21648265
• PubChem SID: 162031638
• PubChem CID: 71299203

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.779155
• LogD (pH = 7.4): 2.7791553
• Log P: 2.7791553
• Molar Refractivity: 79.8598 cm^3
• Polarizability: 29.609255 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%