ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate

C21H27N3O2 — CID 71767809

IUPACethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKeyWRUIDZKNUAHKTR-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.61
Rot. Bonds7

About ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate

ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate (PubChem CID 71767809) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate
PubChem CID71767809
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Nameethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)
InChIKeyWRUIDZKNUAHKTR-UHFFFAOYSA-N
XLogP4.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Morniflumate
CID 72106
Nevirapin 4-substituted deriv. 4d
CID 464524
FG 5893
CID 127728
Nevirapin 4-substituted deriv. 4e
CID 464525
Nevirapin 2,4-Disubstituted deriv. 12b
CID 464563
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
3-Pyridinecarboxylic acid, 5-(benzoylamino)-, ethyl ester
CID 657658
6-(Phenylamino)nicotinic acid
CID 2771812
Ethyl 2-aminopyridine-3-carboxylate
CID 12433260
Nevirapin 4-substituted deriv. 4a
CID 464735
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate (CID 71767809) is ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate?
The InChIKey is WRUIDZKNUAHKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24).
What are the key properties of ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate?
ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-6-(cyclohexylamino)pyridine-3-carboxylate is sourced from PubChem (CID 71767809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).