2C4

methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate

Created:	2013-09-19
Last modified:	2013-12-11

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1 entries where 2C4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of 2C4

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Chemical Component Summary
Name	methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-chloranyl-3-[(2-methoxy-7-oxidanylidene-8H-pyrido[2,3-d]pyrimidin-6-yl)carbonylamino]benzoate
Formula	C₁₇ H₁₃ Cl N₄ O₅
Molecular Weight	388.762
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=Cc2c(nc(nc2)OC)NC3=O
SMILES	CACTVS	3.385	COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1
SMILES	OpenEye OEToolkits	1.7.6	COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC
InChI	InChI	1.03	InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)
InChIKey	InChI	1.03	SIVLENRHVVVPKJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	57524821
ChEMBL	CHEMBL3094442

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