2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine

C18H13F3N2O2S — CID 134201818

IUPAC2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O2S/c1-26(24)17-22-15(11-16(23-17)18(19,20)21)12-6-5-9-14(10-12)25-13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyJIVWFGPKWNCBOF-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.69
Rot. Bonds4

About 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 134201818) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID134201818
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O2S/c1-26(24)17-22-15(11-16(23-17)18(19,20)21)12-6-5-9-14(10-12)25-13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyJIVWFGPKWNCBOF-UHFFFAOYSA-N
XLogP4.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine
CID 49868481
6-Benzyl-2-[(3-methoxybenzyl)sulfanyl]pyrimidin-4-amine
CID 44816908
2-(Methylsulfanyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1475000
4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
4-(4-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4054690
4-(2-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4655086
4-(4-(Methylsulfonyl)phenyl)-2-(p-tolyloxy)-6-(trifluoromethyl)pyrimidine
CID 10476542
4-Propyl-6-(3-(trifluoromethoxy)phenyl)pyrimidine-2-carbonitrile
CID 49862369
1-[(3-Methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202047
1-[(3-Ethoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202049
5-[2-Methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-propoxyphenyl)methyl]pyridin-2-one
CID 134202052
4,6-Bis(3-(trifluoromethyl)phenoxy)-2-pyrimidinyl methyl sulfone
CID 3773302

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 134201818) is 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine is CS(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is JIVWFGPKWNCBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-26(24)17-22-15(11-16(23-17)18(19,20)21)12-6-5-9-14(10-12)25-13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 378.38 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).