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

C27H26F4N4O4 — CID 25095188

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095188) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(1-cyclobutyl-2-phenylethyl)-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-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 25095188
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(Cc1ccccc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
• InChI: InChI=1S/C27H26F4N4O4/c28-20-14-18(39-27(29,30)31)9-10-23(20)38-26(37)34-12-11-19-21(15-34)33-25(32)35(24(19)36)22(17-7-4-8-17)13-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,17,22H,4,7-8,11-13,15H2,(H2,32,33)
• InChIKey: UXAXWGYAMBEONO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	5.00
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-(1-cyclobutyl-2-phenylethyl)-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-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095188) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(1-cyclobutyl-2-phenylethyl)-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-(1-cyclobutyl-2-phenylethyl)-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-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(Cc1ccccc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.

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

The InChIKey is UXAXWGYAMBEONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c28-20-14-18(39-27(29,30)31)9-10-23(20)38-26(37)34-12-11-19-21(15-34)33-25(32)35(24(19)36)22(17-7-4-8-17)13-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,17,22H,4,7-8,11-13,15H2,(H2,32,33).

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 546.52 g/mol, XLogP of 5.00, 6 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-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).