2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid

C8H10N2O3S — CID 107555171

IUPAC2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid
SMILESCOCCSc1nccc(C(=O)O)n1
InChIInChI=1S/C8H10N2O3S/c1-13-4-5-14-8-9-3-2-6(10-8)7(11)12/h2-3H,4-5H2,1H3,(H,11,12)
InChIKeyJNIBLXJJEOWRDL-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.91
Rot. Bonds5

About 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid

2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid (PubChem CID 107555171) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid
PubChem CID107555171
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid
SMILESCOCCSc1nccc(C(=O)O)n1
InChIInChI=1S/C8H10N2O3S/c1-13-4-5-14-8-9-3-2-6(10-8)7(11)12/h2-3H,4-5H2,1H3,(H,11,12)
InChIKeyJNIBLXJJEOWRDL-UHFFFAOYSA-N
XLogP0.91
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylsulfanyl)pyrimidine-4-carboximidamide
CID 107551802
2-(2-methoxyethoxy)pyrimidine-4-carboxylic acid
CID 107554746
2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555127
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555200
2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid
CID 107555073
2-(2,2-difluoroethoxy)pyrimidine-4-carboxylic acid
CID 107555001
4-(2-methoxyethoxy)pyrimidine-2-carboxylic acid
CID 124926290
3-methoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]propan-1-amine
CID 62582075
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
CID 107555109
1-methoxy-3-(4-methylpyrimidin-2-yl)sulfanylpropan-2-one
CID 107508326

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid (CID 107555171) is 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid is COCCSc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid?
The InChIKey is JNIBLXJJEOWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-13-4-5-14-8-9-3-2-6(10-8)7(11)12/h2-3H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid?
2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid has a molecular weight of 214.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).