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

C21H19ClN4O4S — CID 46697270

IUPACethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2cccc(Cl)c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H19ClN4O4S/c1-2-29-19(27)17-15(24-20(28)25-18(17)16-7-4-10-30-16)12-31-21-23-8-9-26(21)14-6-3-5-13(22)11-14/h3-11,18H,2,12H2,1H3,(H2,24,25,28)
InChIKeySQUGCDQYZXLECI-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.08
Rot. Bonds7

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

ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46697270) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46697270
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Nameethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2-c2cccc(Cl)c2)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H19ClN4O4S/c1-2-29-19(27)17-15(24-20(28)25-18(17)16-7-4-10-30-16)12-31-21-23-8-9-26(21)14-6-3-5-13(22)11-14/h3-11,18H,2,12H2,1H3,(H2,24,25,28)
InChIKeySQUGCDQYZXLECI-UHFFFAOYSA-N
XLogP4.08
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46697270) is ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2-c2cccc(Cl)c2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SQUGCDQYZXLECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-2-29-19(27)17-15(24-20(28)25-18(17)16-7-4-10-30-16)12-31-21-23-8-9-26(21)14-6-3-5-13(22)11-14/h3-11,18H,2,12H2,1H3,(H2,24,25,28).
What are the key properties of ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.93 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).