Chemical Components in the PDB

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FU5 : Summary

Code

FU5

One-letter code

X

Molecule name

4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
OpenEye OEToolkits 1.7.0 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-pyrimidin-2-amine

Formula

C15 H15 Cl F3 N3 O

Formal charge

0

Molecular weight

345.747 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)CCCOc1c(c(Cl)ccc1)c2nc(nc(c2)C)N
SMILES CACTVS 3.370 Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F
Canonical SMILES CACTVS 3.370 Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F

IUPAC InChI

InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)

IUPAC InChI key

SHQYMCWXQPPEMC-UHFFFAOYSA-N
FU5

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned