2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile

C13H18ClN3O — CID 83076843

IUPAC2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile
SMILESCC(C)CC(C)(O)CNc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C13H18ClN3O/c1-9(2)6-13(3,18)8-16-12-5-10(7-15)4-11(14)17-12/h4-5,9,18H,6,8H2,1-3H3,(H,16,17)
InChIKeyMKKKEAPEASEXHO-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.82
Rot. Bonds5

About 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile

2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile (PubChem CID 83076843) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile
PubChem CID83076843
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile
SMILESCC(C)CC(C)(O)CNc1cc(C#N)cc(Cl)n1
InChIInChI=1S/C13H18ClN3O/c1-9(2)6-13(3,18)8-16-12-5-10(7-15)4-11(14)17-12/h4-5,9,18H,6,8H2,1-3H3,(H,16,17)
InChIKeyMKKKEAPEASEXHO-UHFFFAOYSA-N
XLogP2.82
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(2,3-dihydroxy-2-methylpropyl)amino]pyridine-4-carbonitrile
CID 83076925
1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2,4-dimethylpentan-2-ol
CID 80547202
2-chloro-6-(3-hydroxybutylamino)pyridine-4-carbonitrile
CID 83077171
2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carbonitrile
CID 106196714
2-chloro-6-[2-[di(propan-2-yl)amino]ethylamino]pyridine-4-carbonitrile
CID 83073946
2-chloro-6-(3-methylbut-2-enylamino)pyridine-4-carbonitrile
CID 106197214
1-[(2,6-diaminopyrimidin-4-yl)amino]-2,4-dimethylpentan-2-ol
CID 80850995
2-(butan-2-ylamino)-6-chloropyridine-4-carbonitrile
CID 83072944
1-[[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]amino]-2,4-dimethylpentan-2-ol
CID 80960165
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
ethyl 2-[(6-chloro-4-cyano-2-pyridinyl)amino]acetate
CID 83074601
2-chloro-6-(3,3-dichloroprop-2-enylamino)pyridine-4-carbonitrile
CID 164646266

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile?
The IUPAC name of 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile (CID 83076843) is 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile is CC(C)CC(C)(O)CNc1cc(C#N)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile?
The InChIKey is MKKKEAPEASEXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9(2)6-13(3,18)8-16-12-5-10(7-15)4-11(14)17-12/h4-5,9,18H,6,8H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile?
2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile has a molecular weight of 267.76 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 83076843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).