18H

5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Created:	2012-11-01
Last modified:	2021-03-13

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2 entries where 18H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	18

2D diagram of 18H

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Chemical Component Summary
Name	5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Synonyms	5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[(3S)-3-(2-methoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
Formula	C₂₂ H₂₂ N₄ O
Molecular Weight	358.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N
SMILES	CACTVS	3.370	COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3
Canonical SMILES	CACTVS	3.370	COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3
InChI	InChI	1.03	InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKey	InChI	1.03	DATCFVVEPPDLRQ-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	73254836

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.