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

C16H13F3N4O — CID 135919824

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

4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 135919824) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
• PubChem CID: 135919824
• Molecular Formula: C16H13F3N4O
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10
• IUPAC Name: 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1
• InChI: InChI=1S/C16H13F3N4O/c17-16(18,19)15-21-13-5-6-23(9-12(13)14(24)22-15)8-11-3-1-10(7-20)2-4-11/h1-4H,5-6,8-9H2,(H,21,22,24)
• InChIKey: XFSYJUMJEKKBOQ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.30
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 135919824) is 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)cc1.

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

The InChIKey is XFSYJUMJEKKBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O/c17-16(18,19)15-21-13-5-6-23(9-12(13)14(24)22-15)8-11-3-1-10(7-20)2-4-11/h1-4H,5-6,8-9H2,(H,21,22,24).

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

4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 334.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 135919824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).