2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid

C19H25ClN4O4 — CID 10047082

IUPAC2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid
SMILESCc1c(Cl)cccc1Nc1ncccc1C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10)
InChIKeyCVNFYQCHAWFYQI-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.01
Rot. Bonds8

About 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid

2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid (PubChem CID 10047082) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid
PubChem CID10047082
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid
SMILESCc1c(Cl)cccc1Nc1ncccc1C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10)
InChIKeyCVNFYQCHAWFYQI-UHFFFAOYSA-N
XLogP3.01
TPSA151.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774
[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
CID 164931481
5-amino-2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 114046976
2-[3-chloro-5-deuterio-2-(trideuteriomethyl)anilino]pyridine-3-carboxylic acid
CID 172990311
2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 66813719
acetic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 175172290
5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 70560525
3-[(3-chloro-2-pyridinyl)amino]-2-(methoxymethoxy)benzoic acid
CID 67072116
6-amino-N-(3-chloro-2-methylphenyl)hexanamide
CID 24711595
(2S)-2,6-diaminohexanoic acid;quinoxaline-5-carboxamide
CID 157131879
3-[[2-(3-chloro-2-methylanilino)-3-pyridinyl]methoxy]propane-1,2-diol
CID 167499748
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
CID 45382156

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid?
The IUPAC name of 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid (CID 10047082) is 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid?
The canonical SMILES for 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid is Cc1c(Cl)cccc1Nc1ncccc1C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid?
The InChIKey is CVNFYQCHAWFYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid?
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid has a molecular weight of 408.89 g/mol, XLogP of 3.01, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 10047082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).