6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid

C12H17ClN2O3 — CID 114152080

IUPAC6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
SMILESCC(CO)CCCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-8(7-16)3-2-6-14-11-9(12(17)18)4-5-10(13)15-11/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyPNZDZAHCVPMUJK-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.25
Rot. Bonds7

About 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid

6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid (PubChem CID 114152080) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
PubChem CID114152080
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
SMILESCC(CO)CCCNc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-8(7-16)3-2-6-14-11-9(12(17)18)4-5-10(13)15-11/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyPNZDZAHCVPMUJK-UHFFFAOYSA-N
XLogP2.25
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.25
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

6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
CID 63380062
3-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-4-carboxylic acid
CID 106162737
2-(3-butoxypropylamino)-6-chloropyridine-3-carboxylic acid
CID 113481133
6-chloro-2-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-carboxylic acid
CID 114093876
6-chloro-2-[2-(2-hydroxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 55182902
6-chloro-2-(1,3-dihydroxypropan-2-ylamino)pyridine-3-carboxylic acid
CID 65313622
6-chloro-2-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 63376973
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
6-chloro-2-(pentan-2-ylamino)pyridine-3-carboxylic acid
CID 63376636
6-chloro-2-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63376781
6-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]pyridine-3-carboxylic acid
CID 63380401
6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
CID 106189848

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid (CID 114152080) is 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid is CC(CO)CCCNc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid?
The InChIKey is PNZDZAHCVPMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-8(7-16)3-2-6-14-11-9(12(17)18)4-5-10(13)15-11/h4-5,8,16H,2-3,6-7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid?
6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid has a molecular weight of 272.73 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114152080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).