2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid

C11H9N3O2S — CID 53213011

IUPAC2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(-c2cccnc2)n1
InChIInChI=1S/C11H9N3O2S/c1-17-11-13-6-8(10(15)16)9(14-11)7-3-2-4-12-5-7/h2-6H,1H3,(H,15,16)
InChIKeyHKDAZBXRGLCPRT-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.96
Rot. Bonds3

About 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid

2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid (PubChem CID 53213011) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
PubChem CID53213011
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(-c2cccnc2)n1
InChIInChI=1S/C11H9N3O2S/c1-17-11-13-6-8(10(15)16)9(14-11)7-3-2-4-12-5-7/h2-6H,1H3,(H,15,16)
InChIKeyHKDAZBXRGLCPRT-UHFFFAOYSA-N
XLogP1.96
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-pyridin-3-ylpyridine-3-carboxylic acid
CID 83917075
4-[4-(1-ethoxyethyl)phenyl]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 122558003
2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
CID 100594215
5-(4-methylphenyl)-3-methylsulfanyl-6-pyridin-3-yl-1,2,4-triazine
CID 67430647
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
N-[2-(dimethylamino)ethyl]-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
CID 20913631
5-methyl-6-pyridin-3-ylpyridine-2-carboxylic acid
CID 140658207
3-pyridin-3-yl-1-pyrimidin-2-ylpyrazole-4-carboxylic acid
CID 43531851
2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid
CID 82484578
N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
CID 20913659
3-methyl-2-pyridin-3-ylbenzoic acid
CID 46317094
2-methoxy-5-pyridin-3-ylpyridine-3-carboxylic acid
CID 46317360

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid (CID 53213011) is 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(-c2cccnc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid?
The InChIKey is HKDAZBXRGLCPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-17-11-13-6-8(10(15)16)9(14-11)7-3-2-4-12-5-7/h2-6H,1H3,(H,15,16).
What are the key properties of 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53213011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).