ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22N4O6S — CID 55522845

IUPACethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2SCc2nc(C)no2)NC(=O)NC1C
InChIInChI=1S/C20H22N4O6S/c1-4-28-19(26)17-11(2)21-20(27)23-14(17)9-29-18(25)13-7-5-6-8-15(13)31-10-16-22-12(3)24-30-16/h5-8,11H,4,9-10H2,1-3H3,(H2,21,23,27)
InChIKeyHRODTPNTNNWNGY-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.35
Rot. Bonds8

About ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55522845) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55522845
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Nameethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2SCc2nc(C)no2)NC(=O)NC1C
InChIInChI=1S/C20H22N4O6S/c1-4-28-19(26)17-11(2)21-20(27)23-14(17)9-29-18(25)13-7-5-6-8-15(13)31-10-16-22-12(3)24-30-16/h5-8,11H,4,9-10H2,1-3H3,(H2,21,23,27)
InChIKeyHRODTPNTNNWNGY-UHFFFAOYSA-N
XLogP2.35
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl (4R)-6-[(2,3-dimethylbenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7765228
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
(4-methylsulfanylphenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530236
2-(4-fluorophenoxy)ethyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30604540
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172
ethyl 6-[(2-hydroxy-3-methoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18080997
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046897
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155183
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777888
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55522845) is ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccc2SCc2nc(C)no2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HRODTPNTNNWNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-4-28-19(26)17-11(2)21-20(27)23-14(17)9-29-18(25)13-7-5-6-8-15(13)31-10-16-22-12(3)24-30-16/h5-8,11H,4,9-10H2,1-3H3,(H2,21,23,27).
What are the key properties of ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55522845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).