2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide

C9H9ClF3N3OS — CID 114233972

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9ClF3N3OS/c1-2-14-6(17)4-18-7-3-5(10)15-8(16-7)9(11,12)13/h3H,2,4H2,1H3,(H,14,17)
InChIKeySMAKAAQDOWBSPT-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.38
Rot. Bonds4

About 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide (PubChem CID 114233972) has the molecular formula C9H9ClF3N3OS and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
PubChem CID114233972
Molecular FormulaC9H9ClF3N3OS
Molecular Weight299.71 g/mol
Exact Mass299.01
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide
SMILESCCNC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9ClF3N3OS/c1-2-14-6(17)4-18-7-3-5(10)15-8(16-7)9(11,12)13/h3H,2,4H2,1H3,(H,14,17)
InChIKeySMAKAAQDOWBSPT-UHFFFAOYSA-N
XLogP2.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide (CID 114233972) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide is CCNC(=O)CSc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
The InChIKey is SMAKAAQDOWBSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3OS/c1-2-14-6(17)4-18-7-3-5(10)15-8(16-7)9(11,12)13/h3H,2,4H2,1H3,(H,14,17).
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide has a molecular weight of 299.71 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-N-ethylacetamide is sourced from PubChem (CID 114233972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).