ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H16N2O5S — CID 18777891

IUPACethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccs2)NC(=O)NC1C
InChIInChI=1S/C14H16N2O5S/c1-3-20-13(18)11-8(2)15-14(19)16-9(11)7-21-12(17)10-5-4-6-22-10/h4-6,8H,3,7H2,1-2H3,(H2,15,16,19)
InChIKeyZPDHGWNKRPDOPE-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.42
Rot. Bonds5

About ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18777891) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18777891
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Nameethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cccs2)NC(=O)NC1C
InChIInChI=1S/C14H16N2O5S/c1-3-20-13(18)11-8(2)15-14(19)16-9(11)7-21-12(17)10-5-4-6-22-10/h4-6,8H,3,7H2,1-2H3,(H2,15,16,19)
InChIKeyZPDHGWNKRPDOPE-UHFFFAOYSA-N
XLogP1.42
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25162193
ethyl 4-methyl-6-[(5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17390754
ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24980111
2-thienylmethyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078493
(5-methylsulfanyl-2-thienyl)methyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078543
3-(2-thienyl)propyl 4-(ethylcarbamoyloxymethyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078699
ethyl 6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16289163
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
ethyl (4S)-6-[[(Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41082598
ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71953811
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2451959
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2628059

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18777891) is ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cccs2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZPDHGWNKRPDOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-3-20-13(18)11-8(2)15-14(19)16-9(11)7-21-12(17)10-5-4-6-22-10/h4-6,8H,3,7H2,1-2H3,(H2,15,16,19).
What are the key properties of ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18777891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).