4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one

C24H17ClF3N3O2 — CID 24910372

About 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one

4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one (PubChem CID 24910372) has the molecular formula C24H17ClF3N3O2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
• PubChem CID: 24910372
• Molecular Formula: C24H17ClF3N3O2
• Molecular Weight: 471.87 g/mol
• Exact Mass: 471.10
• IUPAC Name: 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one
• SMILES: O=c1oc2ccccc2c(Cl)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)ncc2C1
• InChI: InChI=1S/C24H17ClF3N3O2/c25-21-17-3-1-2-4-20(17)33-23(32)18(21)13-31-10-9-19-15(12-31)11-29-22(30-19)14-5-7-16(8-6-14)24(26,27)28/h1-8,11H,9-10,12-13H2
• InChIKey: ATBHVQQCDRALBO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?

The IUPAC name of 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one (CID 24910372) is 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one.

What is the SMILES notation for 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?

The canonical SMILES for 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one is O=c1oc2ccccc2c(Cl)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)ncc2C1.

What is the InChIKey of 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?

The InChIKey is ATBHVQQCDRALBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2/c25-21-17-3-1-2-4-20(17)33-23(32)18(21)13-31-10-9-19-15(12-31)11-29-22(30-19)14-5-7-16(8-6-14)24(26,27)28/h1-8,11H,9-10,12-13H2.

What are the key properties of 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one?

4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one has a molecular weight of 471.87 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]chromen-2-one is sourced from PubChem (CID 24910372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).