[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C25H21F7N4O5 — CID 25094912

About [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094912) has the molecular formula C25H21F7N4O5 and a molecular weight of 590.45 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25094912
• Molecular Formula: C25H21F7N4O5
• Molecular Weight: 590.45 g/mol
• Exact Mass: 590.14
• IUPAC Name: [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(COCC(F)(F)F)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
• InChI: InChI=1S/C25H21F7N4O5/c26-17-10-15(41-25(30,31)32)6-7-20(17)40-23(38)35-9-8-16-18(11-35)34-22(33)36(21(16)37)19(12-39-13-24(27,28)29)14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-13H2,(H2,33,34)
• InChIKey: WIIWAQIMHCHPIV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.45
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094912) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

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

The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(COCC(F)(F)F)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.

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

The InChIKey is WIIWAQIMHCHPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N4O5/c26-17-10-15(41-25(30,31)32)6-7-20(17)40-23(38)35-9-8-16-18(11-35)34-22(33)36(21(16)37)19(12-39-13-24(27,28)29)14-4-2-1-3-5-14/h1-7,10,19H,8-9,11-13H2,(H2,33,34).

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 590.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).