4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

C19H25N5O4S — CID 142669531

IUPAC4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccnc(C2CNCCC2(NCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C19H25N5O4S/c1-2-29(27,28)24-16-8-10-21-17(23-16)15-13-20-11-9-19(15,18(25)26)22-12-14-6-4-3-5-7-14/h3-8,10,15,20,22H,2,9,11-13H2,1H3,(H,25,26)(H,21,23,24)
InChIKeyWFOCNLNRIJHPCZ-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.93
Rot. Bonds8

About 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 142669531) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID142669531
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccnc(C2CNCCC2(NCc2ccccc2)C(=O)O)n1
InChIInChI=1S/C19H25N5O4S/c1-2-29(27,28)24-16-8-10-21-17(23-16)15-13-20-11-9-19(15,18(25)26)22-12-14-6-4-3-5-7-14/h3-8,10,15,20,22H,2,9,11-13H2,1H3,(H,25,26)(H,21,23,24)
InChIKeyWFOCNLNRIJHPCZ-UHFFFAOYSA-N
XLogP0.93
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(benzylamino)-3-ethylpiperidine-4-carboxylic acid
CID 114509068
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617
1-(benzylamino)-2-methylcyclopentane-1-carboxylic acid
CID 65045391
1-(benzylamino)cyclobutane-1,2-dicarboxylic acid
CID 18971293
3-(4-bromopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 87223835
4-(2-chloroanilino)-3-ethylpiperidine-4-carboxylic acid
CID 114509081
2-methyl-1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 114990010
1-(benzylamino)-2-methylcyclopentane-1-carboxamide
CID 65045227
N-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 103307088
2-pyrrolidin-3-ylpyrimidine-4-carboxylic acid
CID 83818283
2-[1-(benzylamino)-4-methylcyclohexyl]acetic acid
CID 83693626
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 142669531) is 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid is CCS(=O)(=O)Nc1ccnc(C2CNCCC2(NCc2ccccc2)C(=O)O)n1.
What is the InChIKey of 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WFOCNLNRIJHPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-2-29(27,28)24-16-8-10-21-17(23-16)15-13-20-11-9-19(15,18(25)26)22-12-14-6-4-3-5-7-14/h3-8,10,15,20,22H,2,9,11-13H2,1H3,(H,25,26)(H,21,23,24).
What are the key properties of 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid?
4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 419.51 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-[4-(ethylsulfonylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142669531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).