4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C13H13ClN4 — CID 113353601

IUPAC4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2ccc(Cl)nc2)cc(C#N)n1C
InChIInChI=1S/C13H13ClN4/c1-9-10(5-12(6-15)18(9)2)7-16-11-3-4-13(14)17-8-11/h3-5,8,16H,7H2,1-2H3
InChIKeyZTFXDDFKRPGYBI-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.87
Rot. Bonds3

About 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 113353601) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID113353601
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2ccc(Cl)nc2)cc(C#N)n1C
InChIInChI=1S/C13H13ClN4/c1-9-10(5-12(6-15)18(9)2)7-16-11-3-4-13(14)17-8-11/h3-5,8,16H,7H2,1-2H3
InChIKeyZTFXDDFKRPGYBI-UHFFFAOYSA-N
XLogP2.87
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[(1H-indazol-5-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 75389926
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
1,5-dimethyl-4-[(thiadiazol-5-ylamino)methyl]pyrrole-2-carbonitrile
CID 107234340
4-[[(5-ethyl-1,3-thiazol-2-yl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 75505661
4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 114051573
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile
CID 75432402

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 113353601) is 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNc2ccc(Cl)nc2)cc(C#N)n1C.
What is the InChIKey of 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is ZTFXDDFKRPGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-9-10(5-12(6-15)18(9)2)7-16-11-3-4-13(14)17-8-11/h3-5,8,16H,7H2,1-2H3.
What are the key properties of 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 113353601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).