5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid

C12H18ClN3O2 — CID 54968190

IUPAC5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid
SMILESCC(CCN(C)C)Nc1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8(4-5-16(2)3)15-11-10(13)6-9(7-14-11)12(17)18/h6-8H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyPKWHFLIRTZITFP-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.19
Rot. Bonds6

About 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid

5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid (PubChem CID 54968190) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid
PubChem CID54968190
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid
SMILESCC(CCN(C)C)Nc1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8(4-5-16(2)3)15-11-10(13)6-9(7-14-11)12(17)18/h6-8H,4-5H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyPKWHFLIRTZITFP-UHFFFAOYSA-N
XLogP2.19
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-(pentan-2-ylamino)pyridine-3-carboxylic acid
CID 43187338
5-chloro-6-(heptan-2-ylamino)pyridine-3-carboxylic acid
CID 55224530
5-chloro-N-[4-(dimethylamino)butan-2-yl]-6-(methylamino)pyridine-3-carboxamide
CID 55046864
5-chloro-6-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylic acid
CID 54950742
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
5-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]pyridine-3-carboxylic acid
CID 114177015
5-chloro-6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carboxylic acid
CID 79249861
5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
CID 106231009
5-chloro-6-(2,3-dimethylbutylamino)pyridine-3-carboxylic acid
CID 64597735
5-chloro-6-(1-phenylpropylamino)pyridine-3-carboxylic acid
CID 62305236
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173
3-N-(3,5-dichloro-6-hydrazinyl-2-pyridinyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 102761814

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid (CID 54968190) is 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid is CC(CCN(C)C)Nc1ncc(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid?
The InChIKey is PKWHFLIRTZITFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8(4-5-16(2)3)15-11-10(13)6-9(7-14-11)12(17)18/h6-8H,4-5H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid?
5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid has a molecular weight of 271.75 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 54968190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).