tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C26H26ClF2N3O2 — CID 126618762

About tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 126618762) has the molecular formula C26H26ClF2N3O2 and a molecular weight of 485.96 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 126618762
• Molecular Formula: C26H26ClF2N3O2
• Molecular Weight: 485.96 g/mol
• Exact Mass: 485.17
• IUPAC Name: tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(C(F)Cc4ccc(Cl)cc4F)cc3)ncc2C1
• InChI: InChI=1S/C26H26ClF2N3O2/c1-26(2,3)34-25(33)32-11-10-23-19(15-32)14-30-24(31-23)17-6-4-16(5-7-17)21(28)12-18-8-9-20(27)13-22(18)29/h4-9,13-14,21H,10-12,15H2,1-3H3
• InChIKey: JEPPUBIQQABHRN-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.96
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 126618762) is tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3ccc(C(F)Cc4ccc(Cl)cc4F)cc3)ncc2C1.

What is the InChIKey of tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is JEPPUBIQQABHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O2/c1-26(2,3)34-25(33)32-11-10-23-19(15-32)14-30-24(31-23)17-6-4-16(5-7-17)21(28)12-18-8-9-20(27)13-22(18)29/h4-9,13-14,21H,10-12,15H2,1-3H3.

What are the key properties of tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 485.96 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 126618762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).