6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid

C12H14N2O2 — CID 116645397

IUPAC6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid
SMILESCC#CCCNc1nc(C)ccc1C(=O)O
InChIInChI=1S/C12H14N2O2/c1-3-4-5-8-13-11-10(12(15)16)7-6-9(2)14-11/h6-7H,5,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQMZVSVJZXKQNTG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.91
Rot. Bonds4

About 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid

6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid (PubChem CID 116645397) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid
PubChem CID116645397
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid
SMILESCC#CCCNc1nc(C)ccc1C(=O)O
InChIInChI=1S/C12H14N2O2/c1-3-4-5-8-13-11-10(12(15)16)7-6-9(2)14-11/h6-7H,5,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQMZVSVJZXKQNTG-UHFFFAOYSA-N
XLogP1.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxyethoxy)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 55107366
2-(2-cyclopentylethylamino)-6-methylpyridine-3-carboxylic acid
CID 55223076
2-(2-cyclopentyloxyethylamino)-6-methylpyridine-3-carboxylic acid
CID 63834345
6-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 63330922
2-(2-methoxypropylamino)-6-methylpyridine-3-carboxylic acid
CID 102700954
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid
CID 115455529
2-[(4-bromophenyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 62711478
6-methyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 62710803
6-methyl-2-(2-phenylpropylamino)pyridine-3-carboxylic acid
CID 104592286
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943
2-(4-chloroanilino)-6-methylpyridine-3-carboxylic acid
CID 175617205
2-(1-hydroxypropan-2-ylamino)-6-methylpyridine-3-carboxylic acid
CID 63264614

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid (CID 116645397) is 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid is CC#CCCNc1nc(C)ccc1C(=O)O.
What is the InChIKey of 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid?
The InChIKey is QMZVSVJZXKQNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-4-5-8-13-11-10(12(15)16)7-6-9(2)14-11/h6-7H,5,8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid?
6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 116645397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).