ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21FN2O5S — CID 41082597

IUPACethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)NC(=O)N[C@@H]1C
InChIInChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)/b16-11+/t13-/m1/s1
InChIKeyONZVCNIGWGUQDJ-KWWJGWKXSA-N
MW444.48 g/mol
LogP3.49
Rot. Bonds7

About ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41082597) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41082597
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Nameethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)NC(=O)N[C@@H]1C
InChIInChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)/b16-11+/t13-/m1/s1
InChIKeyONZVCNIGWGUQDJ-KWWJGWKXSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Benzyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882256
ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777891
ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25162193
ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25163260
Benzyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3467695
ethyl 4-methyl-6-[(5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17390754
2-Phenylethyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882086
Benzyl 3,4-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 162666241
benzyl 6-methyl-2-oxo-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162674574
AK-968/15360997
CID 2881982
Benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2883012

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41082597) is ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)NC(=O)N[C@@H]1C.
What is the InChIKey of ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ONZVCNIGWGUQDJ-KWWJGWKXSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-3-29-21(27)19-13(2)24-22(28)25-17(19)12-30-20(26)16(18-5-4-10-31-18)11-14-6-8-15(23)9-7-14/h4-11,13H,3,12H2,1-2H3,(H2,24,25,28)/b16-11+/t13-/m1/s1.
What are the key properties of ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41082597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).