ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H22N4O5S — CID 46675720

About ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46675720) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 46675720
• Molecular Formula: C22H22N4O5S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.13
• IUPAC Name: ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nccn2-c2ccc(OC)cc2)NC(=O)NC1c1ccco1
• InChI: InChI=1S/C22H22N4O5S/c1-3-30-20(27)18-16(24-21(28)25-19(18)17-5-4-12-31-17)13-32-22-23-10-11-26(22)14-6-8-15(29-2)9-7-14/h4-12,19H,3,13H2,1-2H3,(H2,24,25,28)
• InChIKey: FHEOKWALFQZSIN-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 107.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46675720) is ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2-c2ccc(OC)cc2)NC(=O)NC1c1ccco1.

What is the InChIKey of ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is FHEOKWALFQZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-30-20(27)18-16(24-21(28)25-19(18)17-5-4-12-31-17)13-32-22-23-10-11-26(22)14-6-8-15(29-2)9-7-14/h4-12,19H,3,13H2,1-2H3,(H2,24,25,28).

What are the key properties of ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(furan-2-yl)-6-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46675720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).