4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

C14H16N4O4S — CID 72899482

IUPAC4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(CNc2ncncc2C(=O)O)cc1
InChIInChI=1S/C14H16N4O4S/c1-18(2)23(21,22)11-5-3-10(4-6-11)7-16-13-12(14(19)20)8-15-9-17-13/h3-6,8-9H,7H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyHVZHLNZYUQJDTP-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.04
Rot. Bonds6

About 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid

4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (PubChem CID 72899482) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
PubChem CID72899482
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(CNc2ncncc2C(=O)O)cc1
InChIInChI=1S/C14H16N4O4S/c1-18(2)23(21,22)11-5-3-10(4-6-11)7-16-13-12(14(19)20)8-15-9-17-13/h3-6,8-9H,7H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyHVZHLNZYUQJDTP-UHFFFAOYSA-N
XLogP1.04
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[methyl(methylsulfonyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 72891695
4-[[(5-bromo-3-methyl-2-pyridinyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 133374157
N,N-dimethyl-6-(pyridin-4-ylmethylamino)pyridine-3-sulfonamide
CID 104999383
4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 53215114
4-[(2,5-dimethylphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 115148925
4-(2-methylpropylamino)pyrimidine-5-carboxylic acid
CID 28905979
4-[[3-(diethylamino)-3-oxopropyl]amino]pyrimidine-5-carboxylic acid
CID 114214618
4-(hydroxyamino)pyrimidine-5-carboxylic acid
CID 127018723
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]oxyacetic acid
CID 103340909
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N',N'-diethyloxamide
CID 17248911
N,N-dimethyl-4-[[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]methyl]benzenesulfonamide
CID 133317483

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid (CID 72899482) is 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is CN(C)S(=O)(=O)c1ccc(CNc2ncncc2C(=O)O)cc1.
What is the InChIKey of 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
The InChIKey is HVZHLNZYUQJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-18(2)23(21,22)11-5-3-10(4-6-11)7-16-13-12(14(19)20)8-15-9-17-13/h3-6,8-9H,7H2,1-2H3,(H,19,20)(H,15,16,17).
What are the key properties of 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid?
4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 72899482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).