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

C15H14F3N3OS — CID 24910968

IUPAC1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CN2CCc3nc(C(F)(F)F)ncc3C2)s1
InChIInChI=1S/C15H14F3N3OS/c1-9(22)13-3-2-11(23-13)8-21-5-4-12-10(7-21)6-19-14(20-12)15(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyIMJMBERCCVFZQP-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.32
Rot. Bonds3

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

1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 24910968) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone
PubChem CID24910968
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(CN2CCc3nc(C(F)(F)F)ncc3C2)s1
InChIInChI=1S/C15H14F3N3OS/c1-9(22)13-3-2-11(23-13)8-21-5-4-12-10(7-21)6-19-14(20-12)15(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyIMJMBERCCVFZQP-UHFFFAOYSA-N
XLogP3.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

6-[(5-ethylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910044
1-[5-[(2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone
CID 24910974
1-[5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]thiophen-2-yl]ethanone
CID 24910978
1-[5-[[2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone
CID 24910977
1-[3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]indol-1-yl]ethanone
CID 24909267
6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908745
7-[(5-phenylthiophen-2-yl)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24931162
6-(3,4-dihydro-2H-pyran-5-ylmethyl)-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909666
6-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916344
6-(quinolin-2-ylmethyl)-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909603
6-[(2-fluoro-3-pyridinyl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913089
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915629

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone (CID 24910968) is 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(CN2CCc3nc(C(F)(F)F)ncc3C2)s1.
What is the InChIKey of 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is IMJMBERCCVFZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c1-9(22)13-3-2-11(23-13)8-21-5-4-12-10(7-21)6-19-14(20-12)15(16,17)18/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone?
1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 341.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 24910968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).