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

C10H12F3N3O2S — CID 114737952

IUPAC2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)Cc1nc2c(c(C(F)(F)F)n1)CNCC2
InChIInChI=1S/C10H12F3N3O2S/c1-19(17,18)5-8-15-7-2-3-14-4-6(7)9(16-8)10(11,12)13/h14H,2-5H2,1H3
InChIKeyPVMMTMCAZDQKPB-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.69
Rot. Bonds2

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

2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 114737952) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID114737952
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)Cc1nc2c(c(C(F)(F)F)n1)CNCC2
InChIInChI=1S/C10H12F3N3O2S/c1-19(17,18)5-8-15-7-2-3-14-4-6(7)9(16-8)10(11,12)13/h14H,2-5H2,1H3
InChIKeyPVMMTMCAZDQKPB-UHFFFAOYSA-N
XLogP0.69
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 114737952) is 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is CS(=O)(=O)Cc1nc2c(c(C(F)(F)F)n1)CNCC2.
What is the InChIKey of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is PVMMTMCAZDQKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-19(17,18)5-8-15-7-2-3-14-4-6(7)9(16-8)10(11,12)13/h14H,2-5H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 295.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 114737952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).