LRI

6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine

Created:	2016-03-19
Last modified:	2016-08-17

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2 entries where LRI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	11

2D diagram of LRI

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Chemical Component Summary
Name	6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-chloranyl-~{N}4-cyclopropyl-~{N}4-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
Formula	C₁₂ H₁₃ Cl N₄ S
Molecular Weight	280.776
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N
SMILES	CACTVS	3.385	Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3
SMILES	OpenEye OEToolkits	2.0.4	c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3
Canonical SMILES	CACTVS	3.385	Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3
InChI	InChI	1.03	InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChIKey	InChI	1.03	PDWZXKSZLRVSEH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	47279808

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