IEE

6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE

Created:	2015-11-13
Last modified:	2016-11-23

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1 entries where IEE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

2D diagram of IEE

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Chemical Component Summary
Name	6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE
Systematic Name (OpenEye OEToolkits)	6-chloranyl-N4-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
Formula	C₁₂ H₁₃ Cl N₄
Molecular Weight	248.711
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CNc2cc(nc(n2)N)Cl
Canonical SMILES	CACTVS	3.385	Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)CNc2cc(nc(n2)N)Cl
InChI	InChI	1.03	InChI=1S/C12H13ClN4/c1-8-2-4-9(5-3-8)7-15-11-6-10(13)16-12(14)17-11/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKey	InChI	1.03	NOJKOTBYOAEOFZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	14257437

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.