5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile

C12H9BrN4 — CID 82707756

IUPAC5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ncccn1
InChIInChI=1S/C12H9BrN4/c13-10-2-3-11(9(6-10)7-14)17-8-12-15-4-1-5-16-12/h1-6,17H,8H2
InChIKeyMSGNRMAARSDIFZ-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.72
Rot. Bonds3

About 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile

5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile (PubChem CID 82707756) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
PubChem CID82707756
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ncccn1
InChIInChI=1S/C12H9BrN4/c13-10-2-3-11(9(6-10)7-14)17-8-12-15-4-1-5-16-12/h1-6,17H,8H2
InChIKeyMSGNRMAARSDIFZ-UHFFFAOYSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
CID 82708015
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
5-bromo-2-[(6-methoxy-2-pyridinyl)methylamino]benzonitrile
CID 82708354
5-bromo-2-[(2-hydroxy-3-methylphenyl)methylamino]benzonitrile
CID 112607164
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile (CID 82707756) is 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile is N#Cc1cc(Br)ccc1NCc1ncccn1.
What is the InChIKey of 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile?
The InChIKey is MSGNRMAARSDIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-10-2-3-11(9(6-10)7-14)17-8-12-15-4-1-5-16-12/h1-6,17H,8H2.
What are the key properties of 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile?
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile has a molecular weight of 289.14 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 82707756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).