[[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C35H33F3N6O8 — CID 10010109

About [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

[[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 10010109) has the molecular formula C35H33F3N6O8 and a molecular weight of 722.68 g/mol. Its IUPAC name is [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 10010109
• Molecular Formula: C35H33F3N6O8
• Molecular Weight: 722.68 g/mol
• Exact Mass: 722.23
• IUPAC Name: [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(N2Cc3cnc(N(C(=O)OCOC(=O)C4CCNCC4)c4ccccc4)nc3N(c3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H32N6O6.C2HF3O2/c1-43-28-14-12-25(13-15-28)37-21-24-20-35-31(36-29(24)38(32(37)41)26-8-4-2-5-9-26)39(27-10-6-3-7-11-27)33(42)45-22-44-30(40)23-16-18-34-19-17-23;3-2(4,5)1(6)7/h2-15,20,23,34H,16-19,21-22H2,1H3;(H,6,7)
• InChIKey: MZFJRBAACQBYHW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 163.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 10010109) is [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is COc1ccc(N2Cc3cnc(N(C(=O)OCOC(=O)C4CCNCC4)c4ccccc4)nc3N(c3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is MZFJRBAACQBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O6.C2HF3O2/c1-43-28-14-12-25(13-15-28)37-21-24-20-35-31(36-29(24)38(32(37)41)26-8-4-2-5-9-26)39(27-10-6-3-7-11-27)33(42)45-22-44-30(40)23-16-18-34-19-17-23;3-2(4,5)1(6)7/h2-15,20,23,34H,16-19,21-22H2,1H3;(H,6,7).

What are the key properties of [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?

[[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 722.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10010109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).