3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide

C18H21F3N4O2S — CID 55613753

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2cccnc2OCC(F)(F)F)c(C)n1
InChIInChI=1S/C18H21F3N4O2S/c1-11-14(12(2)25-17(24-11)28-3)6-7-15(26)23-9-13-5-4-8-22-16(13)27-10-18(19,20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,26)
InChIKeyVYIFAHACZIUTLL-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.40
Rot. Bonds8

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide (PubChem CID 55613753) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
PubChem CID55613753
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2cccnc2OCC(F)(F)F)c(C)n1
InChIInChI=1S/C18H21F3N4O2S/c1-11-14(12(2)25-17(24-11)28-3)6-7-15(26)23-9-13-5-4-8-22-16(13)27-10-18(19,20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,26)
InChIKeyVYIFAHACZIUTLL-UHFFFAOYSA-N
XLogP3.40
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide (CID 55613753) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide is CSc1nc(C)c(CCC(=O)NCc2cccnc2OCC(F)(F)F)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide?
The InChIKey is VYIFAHACZIUTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-11-14(12(2)25-17(24-11)28-3)6-7-15(26)23-9-13-5-4-8-22-16(13)27-10-18(19,20)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,26).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide has a molecular weight of 414.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 55613753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).