[[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate

C35H31F3N6O8 — CID 69144613

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

[[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate (PubChem CID 69144613) has the molecular formula C35H31F3N6O8 and a molecular weight of 720.66 g/mol. Its IUPAC name is [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
• PubChem CID: 69144613
• Molecular Formula: C35H31F3N6O8
• Molecular Weight: 720.66 g/mol
• Exact Mass: 720.22
• IUPAC Name: [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
• SMILES: COc1ccc(N2Cc3cnc(N(C(=O)OCOC(=O)C4CCN(OC(=O)C(F)(F)F)CC4)c4ccccc4)nc3N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C35H31F3N6O8/c1-49-28-14-12-25(13-15-28)42-21-24-20-39-32(40-29(24)43(33(42)47)26-8-4-2-5-9-26)44(27-10-6-3-7-11-27)34(48)51-22-50-30(45)23-16-18-41(19-17-23)52-31(46)35(36,37)38/h2-15,20,23H,16-19,21-22H2,1H3
• InChIKey: DRMTZYBLWREDNG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 143.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate?

The IUPAC name of [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate (CID 69144613) is [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate.

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

The canonical SMILES for [[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate is COc1ccc(N2Cc3cnc(N(C(=O)OCOC(=O)C4CCN(OC(=O)C(F)(F)F)CC4)c4ccccc4)nc3N(c3ccccc3)C2=O)cc1.

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

The InChIKey is DRMTZYBLWREDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O8/c1-49-28-14-12-25(13-15-28)42-21-24-20-39-32(40-29(24)43(33(42)47)26-8-4-2-5-9-26)44(27-10-6-3-7-11-27)34(48)51-22-50-30(45)23-16-18-41(19-17-23)52-31(46)35(36,37)38/h2-15,20,23H,16-19,21-22H2,1H3.

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

[[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-phenylcarbamoyl]oxymethyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate has a molecular weight of 720.66 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate is sourced from PubChem (CID 69144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).