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

C25H19F3N4O4 — CID 135861626

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

6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861626) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861626
• Molecular Formula: C25H19F3N4O4
• Molecular Weight: 496.45 g/mol
• Exact Mass: 496.14
• IUPAC Name: 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
• InChI: InChI=1S/C25H19F3N4O4/c26-25(27,28)17-6-4-15(5-7-17)23-29-21-10-11-31(14-20(21)24(33)30-23)13-19-8-9-22(36-19)16-2-1-3-18(12-16)32(34)35/h1-9,12H,10-11,13-14H2,(H,29,30,33)
• InChIKey: JPOGQQYSARMMIS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 105.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861626) is 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2.

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

The InChIKey is JPOGQQYSARMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c26-25(27,28)17-6-4-15(5-7-17)23-29-21-10-11-31(14-20(21)24(33)30-23)13-19-8-9-22(36-19)16-2-1-3-18(12-16)32(34)35/h1-9,12H,10-11,13-14H2,(H,29,30,33).

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

6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 496.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).