5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

C12H12N2O4S — CID 170471854

IUPAC5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCCOC(=O)CC#Cc1cnc(SC)nc1C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-3-18-9(15)6-4-5-8-7-13-12(19-2)14-10(8)11(16)17/h7H,3,6H2,1-2H3,(H,16,17)
InChIKeyLSUAINIGPRWLIU-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.20
Rot. Bonds4

About 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 170471854) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID170471854
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCCOC(=O)CC#Cc1cnc(SC)nc1C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-3-18-9(15)6-4-5-8-7-13-12(19-2)14-10(8)11(16)17/h7H,3,6H2,1-2H3,(H,16,17)
InChIKeyLSUAINIGPRWLIU-UHFFFAOYSA-N
XLogP1.20
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
CID 170470688
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2,4-dioxo-1H-pyrimidin-5-yl)but-3-ynoate
CID 170470917

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 170471854) is 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is CCOC(=O)CC#Cc1cnc(SC)nc1C(=O)O.
What is the InChIKey of 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is LSUAINIGPRWLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-3-18-9(15)6-4-5-8-7-13-12(19-2)14-10(8)11(16)17/h7H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 170471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).