2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid

C10H12ClN3O3 — CID 60864506

IUPAC2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid
SMILESNC(=O)CCCNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H12ClN3O3/c11-7-4-6(10(16)17)5-9(14-7)13-3-1-2-8(12)15/h4-5H,1-3H2,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyKLQYUSNYEJJGMH-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.11
Rot. Bonds6

About 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid

2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid (PubChem CID 60864506) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid
PubChem CID60864506
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid
SMILESNC(=O)CCCNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H12ClN3O3/c11-7-4-6(10(16)17)5-9(14-7)13-3-1-2-8(12)15/h4-5H,1-3H2,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyKLQYUSNYEJJGMH-UHFFFAOYSA-N
XLogP1.11
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-3-oxopropyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43553797
2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
CID 106222382
2-chloro-6-[3-(dimethylamino)propylamino]pyridine-4-carboxylic acid
CID 43166600
2-chloro-6-(2-sulfamoylethylamino)pyridine-4-carboxylic acid
CID 43552562
2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
CID 106213782
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butanamide
CID 80936075
N-(4-amino-4-oxobutyl)-2-chloro-6-hydrazinylpyridine-4-carboxamide
CID 62237080
N-(4-amino-4-oxobutyl)-2-chloro-6-(methylamino)pyridine-4-carboxamide
CID 62179327
2-chloro-6-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 43546272
4-[(2-chloro-6-methylpyrimidin-4-yl)amino]butanamide
CID 62482794
2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114617465
N-(5-amino-5-oxopentyl)-2-chloro-6-hydrazinylpyridine-4-carboxamide
CID 114162817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid (CID 60864506) is 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid is NC(=O)CCCNc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid?
The InChIKey is KLQYUSNYEJJGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-7-4-6(10(16)17)5-9(14-7)13-3-1-2-8(12)15/h4-5H,1-3H2,(H2,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid?
2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 60864506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).