ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C13H16N2O5S — CID 7585600

IUPACethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(S/C(C(C)=O)=C(\C)O)nc(=O)[nH]c1C
InChIInChI=1S/C13H16N2O5S/c1-5-20-12(18)9-6(2)14-13(19)15-11(9)21-10(7(3)16)8(4)17/h16H,5H2,1-4H3,(H,14,15,19)/b10-7+
InChIKeyLNTCQNKRAMVUEI-JXMROGBWSA-N
MW312.35 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585600) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585600
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Nameethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(S/C(C(C)=O)=C(\C)O)nc(=O)[nH]c1C
InChIInChI=1S/C13H16N2O5S/c1-5-20-12(18)9-6(2)14-13(19)15-11(9)21-10(7(3)16)8(4)17/h16H,5H2,1-4H3,(H,14,15,19)/b10-7+
InChIKeyLNTCQNKRAMVUEI-JXMROGBWSA-N
XLogP1.73
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-2-oxo-4-prop-2-ynylsulfanyl-1H-pyrimidine-5-carboxylate
CID 121054178
ethyl 4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054168
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 121054172
ethyl 4-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7186044
ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185965
ethyl 4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585650
ethyl 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585630
ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate;ethyl 4,6-dimethyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 161367316
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 7185989
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350691
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585600) is ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(S/C(C(C)=O)=C(\C)O)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is LNTCQNKRAMVUEI-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-5-20-12(18)9-6(2)14-13(19)15-11(9)21-10(7(3)16)8(4)17/h16H,5H2,1-4H3,(H,14,15,19)/b10-7+.
What are the key properties of ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).