2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H12F3N3O2S — CID 653466

IUPAC2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1
InChIInChI=1S/C14H12F3N3O2S/c1-22-9-4-2-8(3-5-9)10-6-11(14(15,16)17)20-13(19-10)23-7-12(18)21/h2-6H,7H2,1H3,(H2,18,21)
InChIKeyIWWHTQSADNYGFE-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 653466) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID653466
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1
InChIInChI=1S/C14H12F3N3O2S/c1-22-9-4-2-8(3-5-9)10-6-11(14(15,16)17)20-13(19-10)23-7-12(18)21/h2-6H,7H2,1H3,(H2,18,21)
InChIKeyIWWHTQSADNYGFE-UHFFFAOYSA-N
XLogP2.75
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 653466) is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is IWWHTQSADNYGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-22-9-4-2-8(3-5-9)10-6-11(14(15,16)17)20-13(19-10)23-7-12(18)21/h2-6H,7H2,1H3,(H2,18,21).
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 343.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 653466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).