tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C26H27F2N3O3 — CID 59314843

About tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59314843) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 59314843
• Molecular Formula: C26H27F2N3O3
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.20
• IUPAC Name: tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C26H27F2N3O3/c1-16-29-22-13-14-30(25(33)34-26(2,3)4)15-21(22)24(32)31(16)23(17-5-9-19(27)10-6-17)18-7-11-20(28)12-8-18/h5-12,23H,13-15H2,1-4H3
• InChIKey: PEUAKYBUVHKSJE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59314843) is tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CN(C(=O)OC(C)(C)C)CC2.

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

The InChIKey is PEUAKYBUVHKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-16-29-22-13-14-30(25(33)34-26(2,3)4)15-21(22)24(32)31(16)23(17-5-9-19(27)10-6-17)18-7-11-20(28)12-8-18/h5-12,23H,13-15H2,1-4H3.

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

tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59314843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).