ISDA: 7P42

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5I8

IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)-3H-isoindol-1-imine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C1c2ccccc2CN1c1ncccn1

InChI: InChI=1S/C12H10N4/c13-11-10-5-2-1-4-9(10)8-16(11)12-14-6-3-7-15-12/h1-7,13H,8H2

InChI Key: HTTYAYZETLQAPM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N4

Molecular weight: 238.288

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(4,6-dimethylpyrimidin-2-yl)-3~{H}-isoindol-1-imine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H14N4/c1-9-7-10(2)17-14(16-9)18-8-11-5-3-4-6-12(11)13(18)15/h3-7,15H,8H2,1-2H3
InChIKey	InChI	1.03	CNIPEVQUYISKFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)nc(n1)N2Cc3ccccc3C2=N
SMILES	CACTVS	3.385	Cc1cc(C)nc(n1)N2Cc3ccccc3C2=N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N2Cc3ccccc3C2=N)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N2Cc3ccccc3C2=N)C