ISDA: 9H2T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IR3

IUPAC Name: 6-cyclopropyl-3-phenyl-1~{H}-pyrimidine-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(C2CC2)[nH]c(=O)n1-c1ccccc1

InChI: InChI=1S/C13H12N2O2/c16-12-8-11(9-6-7-9)14-13(17)15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,17)

InChI Key: YSTWXKANMCMRMR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 N2 O2

Molecular weight: 228.247

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-cyclopropyl-3-phenyl-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H12N2O2/c16-12-8-11(9-6-7-9)14-13(17)15(12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,17)
InChIKey	InChI	1.06	YSTWXKANMCMRMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NC(=CC(=O)N1c2ccccc2)C3CC3
SMILES	CACTVS	3.385	O=C1NC(=CC(=O)N1c2ccccc2)C3CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2C(=O)C=C(NC2=O)C3CC3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2C(=O)C=C(NC2=O)C3CC3