ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C25H27F3N4O4 — CID 93098814

About ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098814) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93098814
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C
• InChI: InChI=1S/C25H27F3N4O4/c1-4-12-32-15(3)20(22(33)36-5-2)21(31-24(32)35)16-8-6-10-18(13-16)29-23(34)30-19-11-7-9-17(14-19)25(26,27)28/h6-11,13-14,21H,4-5,12H2,1-3H3,(H,31,35)(H2,29,30,34)/t21-/m1/s1
• InChIKey: JUAZMQAPZUFSPJ-OAQYLSRUSA-N
• XLogP: 5.66
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93098814) is ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C.

What is the InChIKey of ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is JUAZMQAPZUFSPJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-4-12-32-15(3)20(22(33)36-5-2)21(31-24(32)35)16-8-6-10-18(13-16)29-23(34)30-19-11-7-9-17(14-19)25(26,27)28/h6-11,13-14,21H,4-5,12H2,1-3H3,(H,31,35)(H2,29,30,34)/t21-/m1/s1.

What are the key properties of ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).