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1441722-24-2 | Benzoic acid, 2-chloro-4-[[5-chloro-4-(methylamino)-2-pyrimidinyl]amino]-5-methoxy-
CAS No: 1441722-24-2 Catalog No: AG001J1O MDL No:
Product Description
Catalog Number:
AG001J1O
Chemical Name:
Benzoic acid, 2-chloro-4-[[5-chloro-4-(methylamino)-2-pyrimidinyl]amino]-5-methoxy-
CAS Number:
1441722-24-2
Molecular Formula:
C13H12Cl2N4O3
Molecular Weight:
343.1654
IUPAC Name:
2-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-5-methoxybenzoic acid
InChI:
InChI=1S/C13H12Cl2N4O3/c1-16-11-8(15)5-17-13(19-11)18-9-4-7(14)6(12(20)21)3-10(9)22-2/h3-5H,1-2H3,(H,20,21)(H2,16,17,18,19)
InChI Key:
UTLJKPXVNNEOTP-UHFFFAOYSA-N
SMILES:
COc1cc(C(=O)O)c(cc1Nc1ncc(c(n1)NC)Cl)Cl
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.029g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
343.164g/mol
Monoisotopic Mass:
342.029g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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