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

C22H19F3N4O4 — CID 135918122

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

6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918122) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918122
• Molecular Formula: C22H19F3N4O4
• Molecular Weight: 460.41 g/mol
• Exact Mass: 460.14
• IUPAC Name: 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc([N+](=O)[O-])cc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
• InChI: InChI=1S/C22H19F3N4O4/c1-33-19-7-6-16(29(31)32)10-14(19)11-28-9-8-18-17(12-28)21(30)27-20(26-18)13-2-4-15(5-3-13)22(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H,26,27,30)
• InChIKey: YDVNKUPZUSHSKV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.41
LogP ≤ 5	3.93
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-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918122) is 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc([N+](=O)[O-])cc1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.

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

The InChIKey is YDVNKUPZUSHSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-33-19-7-6-16(29(31)32)10-14(19)11-28-9-8-18-17(12-28)21(30)27-20(26-18)13-2-4-15(5-3-13)22(23,24)25/h2-7,10H,8-9,11-12H2,1H3,(H,26,27,30).

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

6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 460.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-methoxy-5-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).