ISDA: 10JZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAW

IUPAC Name: N-(1-ethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cnc[nH]c1=O)c1ccc(-n2cnc3ccccc3c2=O)cc1

InChI: InChI=1S/C19H13N5O3/c25-17(23-16-9-20-10-21-18(16)26)12-5-7-13(8-6-12)24-11-22-15-4-2-1-3-14(15)19(24)27/h1-11H,(H,23,25)(H,20,21,26)

InChI Key: AHEXNBPDHVXQJX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H19 N5 O3

Molecular weight: 401.418

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(1-ethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-4-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzamide
OpenEye OEToolkits	3.1.0.0	~{N}-(1-ethyl-6-oxidanylidene-pyrimidin-5-yl)-4-(2-methyl-4-oxidanylidene-quinazolin-3-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCN1C=NC=C(NC(=O)c2ccc(cc2)N2C(C)=Nc3ccccc3C2=O)C1=O
InChI	InChI	1.06	InChI=1S/C22H19N5O3/c1-3-26-13-23-12-19(22(26)30)25-20(28)15-8-10-16(11-9-15)27-14(2)24-18-7-5-4-6-17(18)21(27)29/h4-13H,3H2,1-2H3,(H,25,28)
InChIKey	InChI	1.06	JTIIYOJMFDEHGF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C=NC=C(NC(=O)c2ccc(cc2)N3C(=Nc4ccccc4C3=O)C)C1=O
SMILES	CACTVS	3.385	CCN1C=NC=C(NC(=O)c2ccc(cc2)N3C(=Nc4ccccc4C3=O)C)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN1C=NC=C(C1=O)NC(=O)c2ccc(cc2)N3C(=Nc4ccccc4C3=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCN1C=NC=C(C1=O)NC(=O)c2ccc(cc2)N3C(=Nc4ccccc4C3=O)C