ISDA: 2V00

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: V15

IUPAC Name: 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(CCc2ccccc2)nc[nH]1

InChI: InChI=1S/C12H12N2O/c15-12-8-11(13-9-14-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,13,14,15)

InChI Key: UJYSNKMPVRIVPH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 N3 O

Molecular weight: 215.251

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2-amino-6-(2-phenylethyl)pyrimidin-4(3H)-one
OpenEye OEToolkits	1.5.0	2-amino-6-phenethyl-3H-pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C=C(N=C(N)N1)CCc2ccccc2
SMILES_CANONICAL	CACTVS	3.341	NC1=NC(=CC(=O)N1)CCc2ccccc2
SMILES	CACTVS	3.341	NC1=NC(=CC(=O)N1)CCc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCC2=CC(=O)NC(=N2)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCC2=CC(=O)NC(=N2)N
InChI	InChI	1.03	InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
InChIKey	InChI	1.03	CNBSPUGFNQVSJS-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	135408658
SureChEMBL	SCHEMBL4141928