5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

C10H10N2O4S — CID 170484133

IUPAC5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C=CCC(=O)O)c(C(=O)O)n1
InChIInChI=1S/C10H10N2O4S/c1-17-10-11-5-6(3-2-4-7(13)14)8(12-10)9(15)16/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyKQFSKWQXZMAFJP-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.38
Rot. Bonds5

About 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 170484133) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID170484133
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C=CCC(=O)O)c(C(=O)O)n1
InChIInChI=1S/C10H10N2O4S/c1-17-10-11-5-6(3-2-4-7(13)14)8(12-10)9(15)16/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyKQFSKWQXZMAFJP-UHFFFAOYSA-N
XLogP1.38
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(methylamino)prop-1-enyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 169474155
4-(2-methylsulfanylpyrimidin-5-yl)but-3-enoic acid
CID 170483203
5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170828642
5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 171876505
4-(6-methoxy-4-methyl-3-pyridinyl)but-3-enoic acid
CID 170483660
methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 91290565
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366
2-[[4-(cyclopentanecarbonyl)-2-methylsulfanylpyrimidin-5-yl]amino]acetic acid
CID 130422198
5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170471854
4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid
CID 170483094
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 170484133) is 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(C=CCC(=O)O)c(C(=O)O)n1.
What is the InChIKey of 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is KQFSKWQXZMAFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-17-10-11-5-6(3-2-4-7(13)14)8(12-10)9(15)16/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxyprop-1-enyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 170484133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).