2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid

C12H15ClN4O3 — CID 61404434

IUPAC2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(NCC(=O)N2CCNCC2)c1
InChIInChI=1S/C12H15ClN4O3/c13-9-5-8(12(19)20)6-10(16-9)15-7-11(18)17-3-1-14-2-4-17/h5-6,14H,1-4,7H2,(H,15,16)(H,19,20)
InChIKeyAIDUHUDLBRRUEF-UHFFFAOYSA-N
MW298.73 g/mol
LogP0.28
Rot. Bonds4

About 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid

2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid (PubChem CID 61404434) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid
PubChem CID61404434
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(NCC(=O)N2CCNCC2)c1
InChIInChI=1S/C12H15ClN4O3/c13-9-5-8(12(19)20)6-10(16-9)15-7-11(18)17-3-1-14-2-4-17/h5-6,14H,1-4,7H2,(H,15,16)(H,19,20)
InChIKeyAIDUHUDLBRRUEF-UHFFFAOYSA-N
XLogP0.28
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114617465
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-1-piperidin-1-ylethanone
CID 102716148
2-chloro-6-[[2-(cyclopropylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 43568560
2-chloro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
CID 106248046
4,6-dimethyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-3-carboxylic acid
CID 61404479
2-chloro-6-[(1,4-dimethylpiperidin-4-yl)methylamino]pyridine-4-carboxylic acid
CID 107164219
2-(2-hydroxyanilino)-1-piperazin-1-ylethanone
CID 82510539
2-(butan-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 21430349
2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-1-piperazin-1-ylethanone
CID 112634766
2-chloro-6-(oxan-4-ylmethylamino)pyridine-4-carboxylic acid
CID 63708052
2-chloro-6-(2,4,4-trimethylpentan-2-ylamino)pyridine-4-carboxylic acid
CID 63538354
2-chloro-6-[(4-cyanophenyl)methylamino]pyridine-4-carboxylic acid
CID 62268789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid (CID 61404434) is 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(NCC(=O)N2CCNCC2)c1.
What is the InChIKey of 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid?
The InChIKey is AIDUHUDLBRRUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c13-9-5-8(12(19)20)6-10(16-9)15-7-11(18)17-3-1-14-2-4-17/h5-6,14H,1-4,7H2,(H,15,16)(H,19,20).
What are the key properties of 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid?
2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-oxo-2-piperazin-1-ylethyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 61404434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).