ISDA: 13XR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S7J

IUPAC Name: 2-(trifluoromethyl)pyrimidine-5-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncnc1

InChI: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

InChI Key: CZPWVGJYEJSRLH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H4 F3 N3 O

Molecular weight: 191.111

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-(trifluoromethyl)pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H4F3N3O/c7-6(8,9)5-11-1-3(2-12-5)4(10)13/h1-2H,(H2,10,13)
InChIKey	InChI	1.03	OKRNBFHZDGTDRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cnc(nc1)C(F)(F)F
SMILES	CACTVS	3.385	NC(=O)c1cnc(nc1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cnc(n1)C(F)(F)F)C(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1c(cnc(n1)C(F)(F)F)C(=O)N

Chemical Database Mapping