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QLZ : Summary

Code

QLZ

One-letter code

X

Molecule name

5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine

Systematic names

ProgramVersionName
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

Formula

C18 H22 N4 O2

Formal charge

0

Molecular weight

326.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CCC
SMILES CACTVS 3.370 CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
SMILES OpenEye OEToolkits 1.7.0 CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
Canonical SMILES CACTVS 3.370 CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC

IUPAC InChI

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)

IUPAC InChI key

VSWSZIRWLYCVMG-UHFFFAOYSA-N
QLZ

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-15

Last modified at

2011-07-15

Status

Released

Obsoleted

Not Assigned