ISDA: 9NTW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B06

IUPAC Name: (4M)-4-[3-(benzyloxy)phenyl]-2-(ethanesulfinyl)-6-(trifluoromethyl)pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2cccc(-c3ccncn3)c2)cc1

InChI: InChI=1S/C17H14N2O/c1-2-5-14(6-3-1)12-20-16-8-4-7-15(11-16)17-9-10-18-13-19-17/h1-11,13H,12H2

InChI Key: XCOZTWCIDZMFHU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 F3 N2 O2 S

Molecular weight: 406.421

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4M)-4-[3-(benzyloxy)phenyl]-2-(ethanesulfinyl)-6-(trifluoromethyl)pyrimidine
OpenEye OEToolkits	3.1.0.0	2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(CC)c1nc(cc(n1)C(F)(F)F)c1cccc(OCc2ccccc2)c1
InChI	InChI	1.06	InChI=1S/C20H17F3N2O2S/c1-2-28(26)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)27-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKey	InChI	1.06	NTDFYGSSDDMNHI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[S](=O)c1nc(cc(n1)C(F)(F)F)c2cccc(OCc3ccccc3)c2
SMILES	CACTVS	3.385	CC[S](=O)c1nc(cc(n1)C(F)(F)F)c2cccc(OCc3ccccc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCS(=O)c1nc(cc(n1)C(F)(F)F)c2cccc(c2)OCc3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	CCS(=O)c1nc(cc(n1)C(F)(F)F)c2cccc(c2)OCc3ccccc3