ISDA: 9Z3N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0A

IUPAC Name: (1M,5P)-5-(2-chloro-4-fluorophenyl)-1-{(3P)-2,6-dichloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]phenyl}quinazolin-2(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCc2c(-c3ccccc3)cccc2N1c1cccc(-c2ccncn2)c1

InChI: InChI=1S/C24H18N4O/c29-24-26-15-21-20(17-6-2-1-3-7-17)10-5-11-23(21)28(24)19-9-4-8-18(14-19)22-12-13-25-16-27-22/h1-14,16H,15H2,(H,26,29)

InChI Key: IXXVSARXWFTLLP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H20 Cl3 F N4 O2

Molecular weight: 557.831

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1M,5P)-5-(2-chloro-4-fluorophenyl)-1-{(3P)-2,6-dichloro-3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]phenyl}-3,4-dihydroquinazolin-2(1H)-one
OpenEye OEToolkits	3.1.0.0	1-[2,6-bis(chloranyl)-3-[2-(2-oxidanylpropan-2-yl)pyrimidin-4-yl]phenyl]-5-(2-chloranyl-4-fluoranyl-phenyl)-3,4-dihydroquinazolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)c1nccc(n1)c1ccc(Cl)c(c1Cl)N1c2cccc(c2CNC1=O)c1ccc(F)cc1Cl
InChI	InChI	1.06	InChI=1S/C27H20Cl3FN4O2/c1-27(2,37)25-32-11-10-21(34-25)17-8-9-19(28)24(23(17)30)35-22-5-3-4-15(18(22)13-33-26(35)36)16-7-6-14(31)12-20(16)29/h3-12,37H,13H2,1-2H3,(H,33,36)
InChIKey	InChI	1.06	ZEMYQEURFFPQFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)c1nccc(n1)c2ccc(Cl)c(N3C(=O)NCc4c3cccc4c5ccc(F)cc5Cl)c2Cl
SMILES	CACTVS	3.385	CC(C)(O)c1nccc(n1)c2ccc(Cl)c(N3C(=O)NCc4c3cccc4c5ccc(F)cc5Cl)c2Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(c1nccc(n1)c2ccc(c(c2Cl)N3c4cccc(c4CNC3=O)c5ccc(cc5Cl)F)Cl)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(c1nccc(n1)c2ccc(c(c2Cl)N3c4cccc(c4CNC3=O)c5ccc(cc5Cl)F)Cl)O