[4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C27H26F3N3O6 — CID 25094362

About [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094362) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25094362
• Molecular Formula: C27H26F3N3O6
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1nc2c(c(=O)n1C(C(=O)OC(C)C)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
• InChI: InChI=1S/C27H26F3N3O6/c1-16(2)37-25(35)23(18-7-5-4-6-8-18)33-17(3)31-22-15-32(14-13-21(22)24(33)34)26(36)38-19-9-11-20(12-10-19)39-27(28,29)30/h4-12,16,23H,13-15H2,1-3H3
• InChIKey: LFAPVGYOBRERAF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094362) is [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(C(=O)OC(C)C)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2.

What is the InChIKey of [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is LFAPVGYOBRERAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-16(2)37-25(35)23(18-7-5-4-6-8-18)33-17(3)31-22-15-32(14-13-21(22)24(33)34)26(36)38-19-9-11-20(12-10-19)39-27(28,29)30/h4-12,16,23H,13-15H2,1-3H3.

What are the key properties of [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

[4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 545.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).