4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid

C20H19ClN4O4S — CID 53215114

IUPAC4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)c(NCc2ccccc2)n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O4S/c1-25(30(28,29)16-9-7-15(21)8-10-16)13-18-22-12-17(20(26)27)19(24-18)23-11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyKIKXOIOHJXDOME-UHFFFAOYSA-N
MW446.92 g/mol
LogP3.26
Rot. Bonds8

About 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid

4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 53215114) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID53215114
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)c(NCc2ccccc2)n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN4O4S/c1-25(30(28,29)16-9-7-15(21)8-10-16)13-18-22-12-17(20(26)27)19(24-18)23-11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyKIKXOIOHJXDOME-UHFFFAOYSA-N
XLogP3.26
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[benzenesulfonyl(methyl)amino]methyl]-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 53215030
4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 53215102
4-[[4-(dimethylsulfamoyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 72899482
4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
CID 168582182
2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214952
N-benzyl-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 1329406
2-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214990
4-[[[3-[(4-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]methyl]benzoic acid
CID 20873702
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dichlorobenzamide
CID 26899296
N-benzyl-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 42989070
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1073007

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid (CID 53215114) is 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid is CN(Cc1ncc(C(=O)O)c(NCc2ccccc2)n1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is KIKXOIOHJXDOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-25(30(28,29)16-9-7-15(21)8-10-16)13-18-22-12-17(20(26)27)19(24-18)23-11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid?
4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 446.92 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53215114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).