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

C9H13N3O3S — CID 107554425

IUPAC2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
SMILESCCS(=O)CCNc1nccc(C(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-2-16(15)6-5-11-9-10-4-3-7(12-9)8(13)14/h3-4H,2,5-6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyANDULERNBUAMFR-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.36
Rot. Bonds6

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

2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid (PubChem CID 107554425) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
PubChem CID107554425
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
SMILESCCS(=O)CCNc1nccc(C(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-2-16(15)6-5-11-9-10-4-3-7(12-9)8(13)14/h3-4H,2,5-6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyANDULERNBUAMFR-UHFFFAOYSA-N
XLogP0.36
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylsulfinylethylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554424
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554394
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-(2-methylsulfinylpropylamino)pyrimidine-4-carboxylic acid
CID 107554398
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
2-[(2-fluoro-3-methylbut-2-enyl)amino]pyrimidine-4-carboxylic acid
CID 167956665
2-(2-pyrazol-1-ylethylamino)pyrimidine-4-carboxylic acid
CID 107553542
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
CID 106342754
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107554215

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid (CID 107554425) is 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid is CCS(=O)CCNc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is ANDULERNBUAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-16(15)6-5-11-9-10-4-3-7(12-9)8(13)14/h3-4H,2,5-6H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid?
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).