2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C14H17N5O4S — CID 70742287

IUPAC2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN(C)S(=O)(=O)CCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C14H17N5O4S/c1-19(2)24(22,23)8-7-17-14-16-6-4-11(18-14)12-9-10(13(20)21)3-5-15-12/h3-6,9H,7-8H2,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyAKGQINNZODMVAF-UHFFFAOYSA-N
MW351.39 g/mol
LogP0.54
Rot. Bonds7

About 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 70742287) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID70742287
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Name2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCN(C)S(=O)(=O)CCNc1nccc(-c2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C14H17N5O4S/c1-19(2)24(22,23)8-7-17-14-16-6-4-11(18-14)12-9-10(13(20)21)3-5-15-12/h3-6,9H,7-8H2,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyAKGQINNZODMVAF-UHFFFAOYSA-N
XLogP0.54
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10450297, Example 42
CID 57584694
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
4-(5-Allyl-6-methyl-2-(pyridin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54586990
3-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453933
2-[2-(3-Oxo-2,8-diazaspiro[4.5]dec-8-yl)pyrimidin-4-yl]isonicotinic acid
CID 70722822
2-(2-{[3-(Methylthio)propyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70727880
2-(2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70736552
2-[2-(4,4-Difluoropiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70742653
2-(2-{[2-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70755358
2-[2-(Azepan-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70767651
2-(2-{[2-(1,3-Thiazol-4-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70768554
2-[2-(4-Methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]isonicotinic acid
CID 70785215

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 70742287) is 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is CN(C)S(=O)(=O)CCNc1nccc(-c2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is AKGQINNZODMVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-19(2)24(22,23)8-7-17-14-16-6-4-11(18-14)12-9-10(13(20)21)3-5-15-12/h3-6,9H,7-8H2,1-2H3,(H,20,21)(H,16,17,18).
What are the key properties of 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 351.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylsulfamoyl)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 70742287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).