ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H16F6N2O4 — CID 2726164

About ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2726164) has the molecular formula C20H16F6N2O4 and a molecular weight of 462.35 g/mol. Its IUPAC name is ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 2726164
• Molecular Formula: C20H16F6N2O4
• Molecular Weight: 462.35 g/mol
• Exact Mass: 462.10
• IUPAC Name: ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C20H16F6N2O4/c1-3-31-17(29)15-9(2)27-18(30)28-16(15)14-5-4-13(32-14)10-6-11(19(21,22)23)8-12(7-10)20(24,25)26/h4-8,16H,3H2,1-2H3,(H2,27,28,30)
• InChIKey: RQVCHKZPRRZJCK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.35
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2726164) is ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.

What is the InChIKey of ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is RQVCHKZPRRZJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O4/c1-3-31-17(29)15-9(2)27-18(30)28-16(15)14-5-4-13(32-14)10-6-11(19(21,22)23)8-12(7-10)20(24,25)26/h4-8,16H,3H2,1-2H3,(H2,27,28,30).

What are the key properties of ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2726164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).