tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C26H25ClFN3O2 — CID 126619006

About tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 126619006) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 126619006
• Molecular Formula: C26H25ClFN3O2
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.16
• IUPAC Name: tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(/C=C/c4ccc(Cl)cc4F)cc3)ncc2C1
• InChI: InChI=1S/C26H25ClFN3O2/c1-26(2,3)33-25(32)31-13-12-23-20(16-31)15-29-24(30-23)19-8-5-17(6-9-19)4-7-18-10-11-21(27)14-22(18)28/h4-11,14-15H,12-13,16H2,1-3H3/b7-4+
• InChIKey: GMIGINIEAWVRQJ-QPJJXVBHSA-N
• XLogP: 6.40
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 126619006) is tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(/C=C/c4ccc(Cl)cc4F)cc3)ncc2C1.

What is the InChIKey of tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is GMIGINIEAWVRQJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c1-26(2,3)33-25(32)31-13-12-23-20(16-31)15-29-24(30-23)19-8-5-17(6-9-19)4-7-18-10-11-21(27)14-22(18)28/h4-11,14-15H,12-13,16H2,1-3H3/b7-4+.

What are the key properties of tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 126619006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).