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245728-43-2 | 7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-7-phenyl-, ethyl ester
CAS No: 245728-43-2 Catalog No: AG002OLZ MDL No:MFCD00096734
Product Description
Catalog Number:
AG002OLZ
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-7-phenyl-, ethyl ester
CAS Number:
245728-43-2
Molecular Formula:
C16H14ClN3O2
Molecular Weight:
315.7543
MDL Number:
MFCD00096734
IUPAC Name:
ethyl 4-chloro-5-methyl-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C16H14ClN3O2/c1-3-22-16(21)13-10(2)12-14(17)18-9-19-15(12)20(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChI Key:
CSIMHLZSLGNDHX-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C)c2c(n1c1ccccc1)ncnc2Cl
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.077g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.757g/mol
Monoisotopic Mass:
315.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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