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

C13H13BrN4 — CID 114051573

IUPAC4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cccnc2Br)cc(C#N)n1C
InChIInChI=1S/C13H13BrN4/c1-9-10(6-11(7-15)18(9)2)8-17-12-4-3-5-16-13(12)14/h3-6,17H,8H2,1-2H3
InChIKeyBTQHABAVUBBXEJ-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.97
Rot. Bonds3

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

4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 114051573) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID114051573
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cccnc2Br)cc(C#N)n1C
InChIInChI=1S/C13H13BrN4/c1-9-10(6-11(7-15)18(9)2)8-17-12-4-3-5-16-13(12)14/h3-6,17H,8H2,1-2H3
InChIKeyBTQHABAVUBBXEJ-UHFFFAOYSA-N
XLogP2.97
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.97
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

4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
CID 115743491
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
1,5-dimethyl-4-[(1-pyridin-2-ylethylamino)methyl]pyrrole-2-carbonitrile
CID 115572777
2-bromo-N-[(2,5-dimethylphenyl)methyl]pyridin-3-amine
CID 114051454
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[[2-(4-hydroxypiperidin-1-yl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 86804897
4-[(2-ethoxy-4-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115777074
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 115582683

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 114051573) is 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNc2cccnc2Br)cc(C#N)n1C.
What is the InChIKey of 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is BTQHABAVUBBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-9-10(6-11(7-15)18(9)2)8-17-12-4-3-5-16-13(12)14/h3-6,17H,8H2,1-2H3.
What are the key properties of 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 305.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 114051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).