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1395918-23-6 | Benzoic acid, 4-[[4-[(2-chlorophenyl)methylamino]-2-pyrimidinyl]amino]-
CAS No: 1395918-23-6 Catalog No: AG001BBW MDL No:
Product Description
Catalog Number:
AG001BBW
Chemical Name:
Benzoic acid, 4-[[4-[(2-chlorophenyl)methylamino]-2-pyrimidinyl]amino]-
CAS Number:
1395918-23-6
Molecular Formula:
C18H15ClN4O2
Molecular Weight:
354.7903
IUPAC Name:
4-[[4-(2-chloro-N-methylanilino)pyrimidin-2-yl]amino]benzoic acid
InChI:
InChI=1S/C18H15ClN4O2/c1-23(15-5-3-2-4-14(15)19)16-10-11-20-18(22-16)21-13-8-6-12(7-9-13)17(24)25/h2-11H,1H3,(H,24,25)(H,20,21,22)
InChI Key:
YOYMBHSZARGJMA-UHFFFAOYSA-N
SMILES:
Clc1ccccc1CNc1ccnc(n1)Nc1ccc(cc1)C(=O)O
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.088g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
354.794g/mol
Monoisotopic Mass:
354.088g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Development of o-chlorophenyl substituted pyrimidines as exceptionally potent aurora kinase inhibitors. | Journal of medicinal chemistry 20120913 |
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