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

C13H13F3N4S — CID 24917519

IUPAC5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole
SMILESCc1cnc(CN2CCc3nc(C(F)(F)F)ncc3C2)s1
InChIInChI=1S/C13H13F3N4S/c1-8-4-17-11(21-8)7-20-3-2-10-9(6-20)5-18-12(19-10)13(14,15)16/h4-5H,2-3,6-7H2,1H3
InChIKeyLLLJBFKPCLBLRS-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.82
Rot. Bonds2

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

5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole (PubChem CID 24917519) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole
PubChem CID24917519
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole
SMILESCc1cnc(CN2CCc3nc(C(F)(F)F)ncc3C2)s1
InChIInChI=1S/C13H13F3N4S/c1-8-4-17-11(21-8)7-20-3-2-10-9(6-20)5-18-12(19-10)13(14,15)16/h4-5H,2-3,6-7H2,1H3
InChIKeyLLLJBFKPCLBLRS-UHFFFAOYSA-N
XLogP2.82
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole (CID 24917519) is 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole is Cc1cnc(CN2CCc3nc(C(F)(F)F)ncc3C2)s1.
What is the InChIKey of 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
The InChIKey is LLLJBFKPCLBLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-8-4-17-11(21-8)7-20-3-2-10-9(6-20)5-18-12(19-10)13(14,15)16/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole has a molecular weight of 314.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 24917519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).