ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H19F3N2O6 — CID 7853939

About ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7853939) has the molecular formula C18H19F3N2O6 and a molecular weight of 416.35 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7853939
• Molecular Formula: C18H19F3N2O6
• Molecular Weight: 416.35 g/mol
• Exact Mass: 416.12
• IUPAC Name: ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)COc2cccc(C(F)(F)F)c2)NC(=O)N[C@H]1C
• InChI: InChI=1S/C18H19F3N2O6/c1-3-27-16(25)15-10(2)22-17(26)23-13(15)8-29-14(24)9-28-12-6-4-5-11(7-12)18(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H2,22,23,26)/t10-/m0/s1
• InChIKey: XACAQTXNBKWVCR-JTQLQIEISA-N
• XLogP: 2.15
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.35
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7853939) is ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)COc2cccc(C(F)(F)F)c2)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is XACAQTXNBKWVCR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F3N2O6/c1-3-27-16(25)15-10(2)22-17(26)23-13(15)8-29-14(24)9-28-12-6-4-5-11(7-12)18(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H2,22,23,26)/t10-/m0/s1.

What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-methyl-2-oxo-6-[[2-[3-(trifluoromethyl)phenoxy]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7853939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).