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

C14H14F3N3OS — CID 135861097

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

6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861097) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861097
• Molecular Formula: C14H14F3N3OS
• Molecular Weight: 329.35 g/mol
• Exact Mass: 329.08
• IUPAC Name: 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccsc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1
• InChI: InChI=1S/C14H14F3N3OS/c1-8-3-5-22-11(8)7-20-4-2-10-9(6-20)12(21)19-13(18-10)14(15,16)17/h3,5H,2,4,6-7H2,1H3,(H,18,19,21)
• InChIKey: JRFRRVQOOAHSBM-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.35
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861097) is 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccsc1CN1CCc2nc(C(F)(F)F)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is JRFRRVQOOAHSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-8-3-5-22-11(8)7-20-4-2-10-9(6-20)12(21)19-13(18-10)14(15,16)17/h3,5H,2,4,6-7H2,1H3,(H,18,19,21).

What are the key properties of 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 329.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).