ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H24FN3O8S — CID 4845131

IUPACethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)NC(=O)NC1C
InChIInChI=1S/C20H24FN3O8S/c1-3-31-19(26)17-12(2)22-20(27)23-16(17)11-32-18(25)14-10-13(4-5-15(14)21)33(28,29)24-6-8-30-9-7-24/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,27)
InChIKeyOKDYZWBSCJEURP-UHFFFAOYSA-N
MW485.49 g/mol
LogP0.52
Rot. Bonds7

About ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4845131) has the molecular formula C20H24FN3O8S and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4845131
Molecular FormulaC20H24FN3O8S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Nameethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)NC(=O)NC1C
InChIInChI=1S/C20H24FN3O8S/c1-3-31-19(26)17-12(2)22-20(27)23-16(17)11-32-18(25)14-10-13(4-5-15(14)21)33(28,29)24-6-8-30-9-7-24/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,27)
InChIKeyOKDYZWBSCJEURP-UHFFFAOYSA-N
XLogP0.52
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-(Cyclohexylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3302367
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3427424
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 5197933
[2-(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16343179
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2117740
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2361430
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4846547
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 5166787
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2405135
[2-(Cyclopropylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3585794
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2405133

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4845131) is ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OKDYZWBSCJEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O8S/c1-3-31-19(26)17-12(2)22-20(27)23-16(17)11-32-18(25)14-10-13(4-5-15(14)21)33(28,29)24-6-8-30-9-7-24/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4845131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).