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

C28H21F5N4O4 — CID 25094358

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094358) has the molecular formula C28H21F5N4O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25094358
• Molecular Formula: C28H21F5N4O4
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.15
• IUPAC Name: [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
• InChI: InChI=1S/C28H21F5N4O4/c29-18-8-6-17(7-9-18)24(16-4-2-1-3-5-16)37-25(38)20-12-13-36(15-22(20)35-26(37)34)27(39)40-23-11-10-19(14-21(23)30)41-28(31,32)33/h1-11,14,24H,12-13,15H2,(H2,34,35)
• InChIKey: XTHHQTSRPJNHFA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094358) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

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

The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.

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

The InChIKey is XTHHQTSRPJNHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N4O4/c29-18-8-6-17(7-9-18)24(16-4-2-1-3-5-16)37-25(38)20-12-13-36(15-22(20)35-26(37)34)27(39)40-23-11-10-19(14-21(23)30)41-28(31,32)33/h1-11,14,24H,12-13,15H2,(H2,34,35).

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 572.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).