2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole

C13H13F3N4S — CID 114738010

IUPAC2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole
SMILESCc1nc(Cc2nc3c(c(C(F)(F)F)n2)CNCC3)cs1
InChIInChI=1S/C13H13F3N4S/c1-7-18-8(6-21-7)4-11-19-10-2-3-17-5-9(10)12(20-11)13(14,15)16/h6,17H,2-5H2,1H3
InChIKeyIFFDQMCBJJTZAI-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.50
Rot. Bonds2

About 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole (PubChem CID 114738010) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole
PubChem CID114738010
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole
SMILESCc1nc(Cc2nc3c(c(C(F)(F)F)n2)CNCC3)cs1
InChIInChI=1S/C13H13F3N4S/c1-7-18-8(6-21-7)4-11-19-10-2-3-17-5-9(10)12(20-11)13(14,15)16/h6,17H,2-5H2,1H3
InChIKeyIFFDQMCBJJTZAI-UHFFFAOYSA-N
XLogP2.50
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole (CID 114738010) is 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole is Cc1nc(Cc2nc3c(c(C(F)(F)F)n2)CNCC3)cs1.
What is the InChIKey of 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
The InChIKey is IFFDQMCBJJTZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-7-18-8(6-21-7)4-11-19-10-2-3-17-5-9(10)12(20-11)13(14,15)16/h6,17H,2-5H2,1H3.
What are the key properties of 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole has a molecular weight of 314.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 114738010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).