5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid

C12H16ClN3O3 — CID 114919353

IUPAC5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid
SMILESCCCNC(=O)CN(C)c1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C12H16ClN3O3/c1-3-4-14-11(17)7-16(2)10-5-8(12(18)19)9(13)6-15-10/h5-6H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyWBDBYBFDKDMNDO-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.40
Rot. Bonds6

About 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid

5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid (PubChem CID 114919353) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid
PubChem CID114919353
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid
SMILESCCCNC(=O)CN(C)c1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C12H16ClN3O3/c1-3-4-14-11(17)7-16(2)10-5-8(12(18)19)9(13)6-15-10/h5-6H,3-4,7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyWBDBYBFDKDMNDO-UHFFFAOYSA-N
XLogP1.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-4-carboxylic acid
CID 114919354
2-[(6-chloropyrimidin-4-yl)-methylamino]-N-propylacetamide
CID 60725995
2-[(5-amino-4-methyl-2-pyridinyl)-methylamino]-N-propylacetamide
CID 79173345
5-chloro-2-[2,2-dimethylpropyl(methyl)amino]pyridine-4-carboxylic acid
CID 114919498
2-[(2-amino-5-chloropyrimidin-4-yl)-methylamino]-N-propylacetamide
CID 80808691
2-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]-N-propylacetamide
CID 80935631
5-chloro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919316
2-methyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 62135454
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919785
5-chloro-2-[methyl-[(3-methylphenyl)methyl]amino]pyridine-4-carboxylic acid
CID 114919313
5-amino-3-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 107194778
N-butyl-2-[(5-chloropyrimidin-2-yl)-methylamino]acetamide
CID 134710890

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid (CID 114919353) is 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid is CCCNC(=O)CN(C)c1cc(C(=O)O)c(Cl)cn1.
What is the InChIKey of 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid?
The InChIKey is WBDBYBFDKDMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-3-4-14-11(17)7-16(2)10-5-8(12(18)19)9(13)6-15-10/h5-6H,3-4,7H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid?
5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).