LRO

5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Created:	2012-11-27
Last modified:	2013-11-27

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1 entries where LRO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	6

2D diagram of LRO

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Chemical Component Summary
Name	5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[2-(4-methylphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid
Formula	C₁₄ H₁₄ N₂ O₄
Molecular Weight	274.272
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C
SMILES	CACTVS	3.370	Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES	CACTVS	3.370	Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKey	InChI	1.03	BBNOPYKTLSUCSO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71819697
ChEMBL	CHEMBL3991051

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