4-chloro-2,6-dimethoxypyrimidine-5-carbaldehyde

• ChemBase ID: 164209
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 203.58773484
• Monoisotopic Mass: 203.01787461
• SMILES: c1(c(nc(nc1Cl)OC)OC)[13CH]=O
• Canonical SMILES: COc1nc(OC)nc(c1[13CH]=O)Cl
• InChI: InChI=1S/C7H7ClN2O3/c1-12-6-4(3-11)5(8)9-7(10-6)13-2/h3H,1-2H3/i3+1
• InChIKey: KSUIGOHQLMJUSE-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethoxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2,6-dimethoxypyrimidine-5-carbaldehyde
• Synonyms: 4-Chloro-2,6-dimethoxy-5-pyrimidinecarboxaldehyde-13C

Database IDs

• PubChem SID: 162258344
• PubChem CID: 71314716

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5443606
• LogD (pH = 7.4): 1.5443606
• Log P: 1.5443606
• Molar Refractivity: 48.3583 cm^3
• Polarizability: 17.627028 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid