dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate

C60H51BrCs2F9N7O8S3 — CID 161419586

IUPACdicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate
SMILESBrCc1ccccc1.CC#N.CS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.CSc1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1.CSc1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C19H15F3N2O3S.C19H15F3N2OS.C12H9F3N2OS.C7H7Br.C2H3N.CH2O3.2Cs.H/c1-28(25,26)18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)27-12-13-6-3-2-4-7-13;1-26-18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)25-12-13-6-3-2-4-7-13;1-19-11-16-9(6-10(17-11)12(13,14)15)7-3-2-4-8(18)5-7;8-6-7-4-2-1-3-5-7;1-2-3;2-1-4-3;;;/h2-11H,12H2,1H3;2-11H,12H2,1H3;2-6,18H,1H3;1-5H,6H2;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyVUOPVDGQUOWXQE-UHFFFAOYSA-M
MW1611.01 g/mol
LogP8.86
Rot. Bonds14

About dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate

dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate (PubChem CID 161419586) has the molecular formula C60H51BrCs2F9N7O8S3 and a molecular weight of 1611.01 g/mol. Its IUPAC name is dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate.

Molecular Properties

Compound Namedicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate
PubChem CID161419586
Molecular FormulaC60H51BrCs2F9N7O8S3
Molecular Weight1611.01 g/mol
Exact Mass1609.01
IUPAC Namedicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate
SMILESBrCc1ccccc1.CC#N.CS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.CSc1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1.CSc1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C19H15F3N2O3S.C19H15F3N2OS.C12H9F3N2OS.C7H7Br.C2H3N.CH2O3.2Cs.H/c1-28(25,26)18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)27-12-13-6-3-2-4-7-13;1-26-18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)25-12-13-6-3-2-4-7-13;1-19-11-16-9(6-10(17-11)12(13,14)15)7-3-2-4-8(18)5-7;8-6-7-4-2-1-3-5-7;1-2-3;2-1-4-3;;;/h2-11H,12H2,1H3;2-11H,12H2,1H3;2-6,18H,1H3;1-5H,6H2;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyVUOPVDGQUOWXQE-UHFFFAOYSA-M
XLogP8.86
TPSA223.32 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.01
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate with MolForge

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Related Compounds

2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine;2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 157282875
2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201816
2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823026
2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823165
lithium;dipotassium;acetonitrile;hydride;methane;methyl 5-(bromomethyl)pyridine-2-carboxylate;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;oxido formate;3-(trifluoromethoxy)phenol;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
CID 161094956
2-methylsulfonyl-4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidine
CID 16654692
dipotassium;bromomethylbenzene;8-bromonaphthalen-2-ol;1-bromo-7-phenylmethoxynaphthalene;hydride;oxido formate
CID 161317668
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
CID 134201873
5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
CID 134202055
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
2-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
CID 175801513

Frequently Asked Questions

What is the IUPAC name of dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate?
The IUPAC name of dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate (CID 161419586) is dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate.
What is the SMILES notation for dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate?
The canonical SMILES for dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate is BrCc1ccccc1.CC#N.CS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.CSc1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1.CSc1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate?
The InChIKey is VUOPVDGQUOWXQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3N2O3S.C19H15F3N2OS.C12H9F3N2OS.C7H7Br.C2H3N.CH2O3.2Cs.H/c1-28(25,26)18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)27-12-13-6-3-2-4-7-13;1-26-18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)25-12-13-6-3-2-4-7-13;1-19-11-16-9(6-10(17-11)12(13,14)15)7-3-2-4-8(18)5-7;8-6-7-4-2-1-3-5-7;1-2-3;2-1-4-3;;;/h2-11H,12H2,1H3;2-11H,12H2,1H3;2-6,18H,1H3;1-5H,6H2;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate?
dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate has a molecular weight of 1611.01 g/mol, XLogP of 8.86, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate is sourced from PubChem (CID 161419586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).