3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one

C22H14F6N4O — CID 170219523

About 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one

3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170219523) has the molecular formula C22H14F6N4O and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170219523
• Molecular Formula: C22H14F6N4O
• Molecular Weight: 464.37 g/mol
• Exact Mass: 464.11
• IUPAC Name: 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: CCn1cnc2c(-c3cncc(C(F)(F)F)c3)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
• InChI: InChI=1S/C22H14F6N4O/c1-2-32-11-30-19-16(20(32)33)8-17(12-3-5-14(6-4-12)21(23,24)25)31-18(19)13-7-15(10-29-9-13)22(26,27)28/h3-11H,2H2,1H3
• InChIKey: XSULQMWXQHBJIH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one (CID 170219523) is 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one is CCn1cnc2c(-c3cncc(C(F)(F)F)c3)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O.

What is the InChIKey of 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is XSULQMWXQHBJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O/c1-2-32-11-30-19-16(20(32)33)8-17(12-3-5-14(6-4-12)21(23,24)25)31-18(19)13-7-15(10-29-9-13)22(26,27)28/h3-11H,2H2,1H3.

What are the key properties of 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 464.37 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170219523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).