4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

C10H13N3O2S — CID 83852678

IUPAC4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESCSc1nc(N2CCCC2)ncc1C(=O)O
InChIInChI=1S/C10H13N3O2S/c1-16-8-7(9(14)15)6-11-10(12-8)13-4-2-3-5-13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyXELCEUVJYDOFGD-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.50
Rot. Bonds3

About 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 83852678) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID83852678
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESCSc1nc(N2CCCC2)ncc1C(=O)O
InChIInChI=1S/C10H13N3O2S/c1-16-8-7(9(14)15)6-11-10(12-8)13-4-2-3-5-13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyXELCEUVJYDOFGD-UHFFFAOYSA-N
XLogP1.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
2-cyclobutyl-4-methylsulfanylpyrimidine-5-carboxylic acid
CID 83852465
4-cycloheptylsulfanyl-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 68925255
4-methyl-2-(4-methylazepan-1-yl)pyrimidine-5-carboxylic acid
CID 83181691
methyl 4-amino-2-piperidin-1-ylpyrimidine-5-carboxylate;hydrochloride
CID 3078702
5-ethyl-4-methylsulfanyl-2-piperazin-1-ylpyrimidine
CID 155701510
ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 170718101
2-(3,4-dimethoxypyrrolidin-1-yl)-4-methylpyrimidine-5-carboxylic acid
CID 103534362
6-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
CID 83852679
4-methyl-2-(4-propylpiperazin-1-yl)pyrimidine-5-carboxylic acid
CID 83181655
4-propyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylic acid
CID 91888329
6-methyl-4-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 81233197

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (CID 83852678) is 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is CSc1nc(N2CCCC2)ncc1C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is XELCEUVJYDOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-16-8-7(9(14)15)6-11-10(12-8)13-4-2-3-5-13/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83852678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).