2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C14H12F3N3O2S — CID 135444552

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3O2S/c1-8-5-11(21)20-13(18-8)23-7-12(22)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,7H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyNCGWOFLXLOXRBA-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.83
Rot. Bonds4

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135444552) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135444552
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3O2S/c1-8-5-11(21)20-13(18-8)23-7-12(22)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,7H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyNCGWOFLXLOXRBA-UHFFFAOYSA-N
XLogP2.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135444552) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NCGWOFLXLOXRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-8-5-11(21)20-13(18-8)23-7-12(22)19-10-4-2-3-9(6-10)14(15,16)17/h2-6H,7H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 343.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135444552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).