7-(4-chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 249424
• Molecular Formular: C14H13ClN4
• Molecular Mass: 272.73282
• Monoisotopic Mass: 272.08287412
• SMILES: c12n(c(c(c1c(ncn2)N)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c2ncnc(c2c(c1C)C)N
• InChI: InChI=1S/C14H13ClN4/c1-8-9(2)19(11-5-3-10(15)4-6-11)14-12(8)13(16)17-7-18-14/h3-7H,1-2H3,(H2,16,17,18)
• InChIKey: LKOSOWWRMRDJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-(4-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 7-(4-chlorophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• CAS Number: 72578-33-7
• MDL Number: MFCD06655797
• PubChem SID: 164305334
• PubChem CID: 4962371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5014461
• LogD (pH = 7.4): 2.749072
• Log P: 2.8682
• Molar Refractivity: 88.7646 cm^3
• Polarizability: 29.86844 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.898

Product Information

• Purity: 95%