Chemical Components in the PDB

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658 : Summary

Code

658

One-letter code

X

Molecule name

N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-amine
OpenEye OEToolkits 2.0.4 ~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

Formula

C15 H14 Cl N5

Formal charge

0

Molecular weight

299.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2ccc(Nc1ccc(Cl)cc1)nc2n3c(cc(n3)C)C
SMILES CACTVS 3.385 Cc1cc(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(n(n1)c2nccc(n2)Nc3ccc(cc3)Cl)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)n(n1)c2nccc(Nc3ccc(Cl)cc3)n2
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(n(n1)c2nccc(n2)Nc3ccc(cc3)Cl)C

IUPAC InChI

InChI=1S/C15H14ClN5/c1-10-9-11(2)21(20-10)15-17-8-7-14(19-15)18-13-5-3-12(16)4-6-13/h3-9H,1-2H3,(H,17,18,19)

IUPAC InChI key

MYCRDMLFNQGDBT-UHFFFAOYSA-N
658

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-26

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned