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Summary Geometry Related PDB entries

QLZ

Summary

Name:	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine
Formula:	C18 H22 N4 O2
Formal charge:	0
Formula weight:	326.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.0	5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-propyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CCC
SMILES_CANONICAL	CACTVS	3.370	CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
SMILES	CACTVS	3.370	CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
SMILES	OpenEye OEToolkits	1.7.0	CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
InChI	InChI	1.03	InChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22)
InChIKey	InChI	1.03	VSWSZIRWLYCVMG-UHFFFAOYSA-N

224004

PDB entries from 2024-08-21

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