0C6

4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid

Created:	2011-11-29
Last modified:	2011-11-29

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1 entries where 0C6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	18

2D diagram of 0C6

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Chemical Component Summary
Name	4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[4-[(2-chlorophenyl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]benzoic acid
Formula	C₁₇ H₁₂ Cl F N₄ O₂
Molecular Weight	358.754
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl
SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl
InChI	InChI	1.03	InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKey	InChI	1.03	BLFRZPJRKJLHGU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2170419
PubChem	56587966
ChEMBL	CHEMBL2170419

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