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

C22H28F3N3O3 — CID 93139287

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

ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139287) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139287
• Molecular Formula: C22H28F3N3O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.21
• IUPAC Name: ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC(C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3/c1-4-31-20(29)18-17(13-28-11-9-14(2)10-12-28)27(3)21(30)26-19(18)15-7-5-6-8-16(15)22(23,24)25/h5-8,14,19H,4,9-13H2,1-3H3,(H,26,30)/t19-/m1/s1
• InChIKey: VFPHRAGZAWCBIP-LJQANCHMSA-N
• XLogP: 3.95
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93139287) is ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C(F)(F)F.

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

The InChIKey is VFPHRAGZAWCBIP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-4-31-20(29)18-17(13-28-11-9-14(2)10-12-28)27(3)21(30)26-19(18)15-7-5-6-8-16(15)22(23,24)25/h5-8,14,19H,4,9-13H2,1-3H3,(H,26,30)/t19-/m1/s1.

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

ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).