[2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate

C28H32F4N6O6S — CID 91213453

About [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate

[2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (PubChem CID 91213453) has the molecular formula C28H32F4N6O6S and a molecular weight of 656.66 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

Molecular Properties

• Compound Name: [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
• PubChem CID: 91213453
• Molecular Formula: C28H32F4N6O6S
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.20
• IUPAC Name: [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate
• SMILES: CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(CC(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cccc1OC(=O)N(C)C
• InChI: InChI=1S/C28H32F4N6O6S/c1-6-23(39)44-24-20(10-9-11-22(24)43-27(40)36(4)5)34-25-21(16-33-26(35-25)37(7-2)8-3)38(17-28(30,31)32)45(41,42)19-14-12-18(29)13-15-19/h9-16H,6-8,17H2,1-5H3,(H,33,34,35)
• InChIKey: PMEGRDRHCRUZOV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

The IUPAC name of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate (CID 91213453) is [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate.

What is the SMILES notation for [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

The canonical SMILES for [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is CCC(=O)Oc1c(Nc2nc(N(CC)CC)ncc2N(CC(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cccc1OC(=O)N(C)C.

What is the InChIKey of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

The InChIKey is PMEGRDRHCRUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6O6S/c1-6-23(39)44-24-20(10-9-11-22(24)43-27(40)36(4)5)34-25-21(16-33-26(35-25)37(7-2)8-3)38(17-28(30,31)32)45(41,42)19-14-12-18(29)13-15-19/h9-16H,6-8,17H2,1-5H3,(H,33,34,35).

What are the key properties of [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate?

[2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate has a molecular weight of 656.66 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]amino]-6-(dimethylcarbamoyloxy)phenyl] propanoate is sourced from PubChem (CID 91213453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).