methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C14H11F3N2O2S — CID 801750

IUPACmethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H11F3N2O2S/c1-21-12(20)8-22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-7H,8H2,1H3
InChIKeyQPMRXMFTHKZNCR-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 801750) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID801750
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Namemethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H11F3N2O2S/c1-21-12(20)8-22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-7H,8H2,1H3
InChIKeyQPMRXMFTHKZNCR-UHFFFAOYSA-N
XLogP3.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
2-Methoxy-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 891604
Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
CID 2980973
2-Methylsulfonyl-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3236803
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
2-[2-(Carboxymethylthio)-6-phenylpyrimidin-4-ylthio]acetic acid
CID 2772554
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749
[(4,6-Dimethyl-2-quinazolinyl)thio]acetic acid
CID 752288
[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetic acid isopropyl ester
CID 993296
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 993299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 801750) is methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is QPMRXMFTHKZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-21-12(20)8-22-13-18-10(9-5-3-2-4-6-9)7-11(19-13)14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 328.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).