ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18N2O6S — CID 27919236

IUPACethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCC(=O)c2cccs2)NC(=O)NC1
InChIInChI=1S/C16H18N2O6S/c1-2-23-15(21)10-8-17-16(22)18-11(10)9-24-14(20)6-5-12(19)13-4-3-7-25-13/h3-4,7H,2,5-6,8-9H2,1H3,(H2,17,18,22)
InChIKeyACEFOYOAXDYSEQ-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.38
Rot. Bonds8

About ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27919236) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27919236
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Nameethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCC(=O)c2cccs2)NC(=O)NC1
InChIInChI=1S/C16H18N2O6S/c1-2-23-15(21)10-8-17-16(22)18-11(10)9-24-14(20)6-5-12(19)13-4-3-7-25-13/h3-4,7H,2,5-6,8-9H2,1H3,(H2,17,18,22)
InChIKeyACEFOYOAXDYSEQ-UHFFFAOYSA-N
XLogP1.38
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22109614
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913806
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 2-oxo-6-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30014508
ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27011370
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27919236) is ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCC(=O)c2cccs2)NC(=O)NC1.
What is the InChIKey of ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ACEFOYOAXDYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-2-23-15(21)10-8-17-16(22)18-11(10)9-24-14(20)6-5-12(19)13-4-3-7-25-13/h3-4,7H,2,5-6,8-9H2,1H3,(H2,17,18,22).
What are the key properties of ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27919236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).