ISDA: 26FF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MGQ

IUPAC Name: 2-[(phenylmethyl)amino]-1~{H}-pyrimidin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccnc(NCc2ccccc2)[nH]1

InChI: InChI=1S/C11H11N3O/c15-10-6-7-12-11(14-10)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)

InChI Key: AOMUBKDFAOWHFU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H11 N3 O

Molecular weight: 201.225

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(phenylmethyl)amino]-1~{H}-pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H11N3O/c15-10-6-7-12-11(14-10)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)
InChIKey	InChI	1.06	AOMUBKDFAOWHFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC(=NC=C1)NCc2ccccc2
SMILES	CACTVS	3.385	O=C1NC(=NC=C1)NCc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC2=NC=CC(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC2=NC=CC(=O)N2