ISDA: 1G4K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HQQ

IUPAC Name: 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)C(=O)N1

InChI: InChI=1S/C16H12N2O4/c19-14-13(15(20)18-16(21)17-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9,13H,(H2,17,18,19,20,21)

InChI Key: NNRYJLARUIVRRO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 N2 O4

Molecular weight: 310.304

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits	1.5.0	5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1NC(=O)NC(=O)C1(c3ccc(Oc2ccccc2)cc3)C
SMILES_CANONICAL	CACTVS	3.341	CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2
SMILES	CACTVS	3.341	CC1(C(=O)NC(=O)NC1=O)c2ccc(Oc3ccccc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(=O)NC(=O)NC1=O)c2ccc(cc2)Oc3ccccc3
InChI	InChI	1.03	InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
InChIKey	InChI	1.03	RTBMLCLTYAPKIF-UHFFFAOYSA-N

Chemical Database Mapping