ISDA: 15AD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DV5

IUPAC Name: 1-[(6-anilinopyrimidin-4-yl)amino]pyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1cc(Nc2ccccc2)ncn1

InChI: InChI=1S/C14H15N5O/c20-14-7-4-8-19(14)18-13-9-12(15-10-16-13)17-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18)

InChI Key: RFHAEPLPZXCWHT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N5 O

Molecular weight: 269.302

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(6-anilinopyrimidin-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	1-[(6-phenylazanylpyrimidin-4-yl)amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCCN1Nc1ncnc(Nc2ccccc2)c1
InChI	InChI	1.06	InChI=1S/C14H15N5O/c20-14-7-4-8-19(14)18-13-9-12(15-10-16-13)17-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18)
InChIKey	InChI	1.06	RFHAEPLPZXCWHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCCN1Nc2cc(Nc3ccccc3)ncn2
SMILES	CACTVS	3.385	O=C1CCCN1Nc2cc(Nc3ccccc3)ncn2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2cc(ncn2)NN3CCCC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2cc(ncn2)NN3CCCC3=O