ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H19N3O5S — CID 42946302

IUPACethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2cccc[n+]2[O-])NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C18H19N3O5S/c1-3-25-17(22)15-12(10-27-14-6-4-5-9-21(14)24)19-18(23)20-16(15)13-8-7-11(2)26-13/h4-9,16H,3,10H2,1-2H3,(H2,19,20,23)
InChIKeyROCVSIUBMJNSNN-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.18
Rot. Bonds6

About ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42946302) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42946302
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Nameethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2cccc[n+]2[O-])NC(=O)NC1c1ccc(C)o1
InChIInChI=1S/C18H19N3O5S/c1-3-25-17(22)15-12(10-27-14-6-4-5-9-21(14)24)19-18(23)20-16(15)13-8-7-11(2)26-13/h4-9,16H,3,10H2,1-2H3,(H2,19,20,23)
InChIKeyROCVSIUBMJNSNN-UHFFFAOYSA-N
XLogP2.18
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(5-methylfuran-2-yl)-2-oxo-6-[(1-phenylimidazol-2-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977293
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42946298
ethyl 6-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677578
ethyl (4R)-6-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51933252
ethyl (4S)-6-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25473785
ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39977275
ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677607
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053150
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39042009
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[(2-quinoxalin-2-ylsulfanylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25475320
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42946302) is ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2cccc[n+]2[O-])NC(=O)NC1c1ccc(C)o1.
What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ROCVSIUBMJNSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-25-17(22)15-12(10-27-14-6-4-5-9-21(14)24)19-18(23)20-16(15)13-8-7-11(2)26-13/h4-9,16H,3,10H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methylfuran-2-yl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42946302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).