2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C11H14F3N3O2S — CID 114738021

IUPAC2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCC(c1nc2c(c(C(F)(F)F)n1)CNCC2)S(C)(=O)=O
InChIInChI=1S/C11H14F3N3O2S/c1-6(20(2,18)19)10-16-8-3-4-15-5-7(8)9(17-10)11(12,13)14/h6,15H,3-5H2,1-2H3
InChIKeyLCTAUBHDSHDGJK-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.25
Rot. Bonds2

About 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114738021) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114738021
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCC(c1nc2c(c(C(F)(F)F)n1)CNCC2)S(C)(=O)=O
InChIInChI=1S/C11H14F3N3O2S/c1-6(20(2,18)19)10-16-8-3-4-15-5-7(8)9(17-10)11(12,13)14/h6,15H,3-5H2,1-2H3
InChIKeyLCTAUBHDSHDGJK-UHFFFAOYSA-N
XLogP1.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114738021) is 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CC(c1nc2c(c(C(F)(F)F)n1)CNCC2)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is LCTAUBHDSHDGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-6(20(2,18)19)10-16-8-3-4-15-5-7(8)9(17-10)11(12,13)14/h6,15H,3-5H2,1-2H3.
What are the key properties of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 309.31 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114738021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).