3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile

C12H9BrN4 — CID 62759731

IUPAC3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cncnc2)c(Br)c1
InChIInChI=1S/C12H9BrN4/c13-11-3-9(4-14)1-2-12(11)17-7-10-5-15-8-16-6-10/h1-3,5-6,8,17H,7H2
InChIKeyQVPOPIVHDARHPI-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.72
Rot. Bonds3

About 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile

3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile (PubChem CID 62759731) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
PubChem CID62759731
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cncnc2)c(Br)c1
InChIInChI=1S/C12H9BrN4/c13-11-3-9(4-14)1-2-12(11)17-7-10-5-15-8-16-6-10/h1-3,5-6,8,17H,7H2
InChIKeyQVPOPIVHDARHPI-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 3-bromo-4-(pyrimidin-5-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

3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 82808948
3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 82788356
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
CID 66129909

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile (CID 62759731) is 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cncnc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile?
The InChIKey is QVPOPIVHDARHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-11-3-9(4-14)1-2-12(11)17-7-10-5-15-8-16-6-10/h1-3,5-6,8,17H,7H2.
What are the key properties of 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile?
3-bromo-4-(pyrimidin-5-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 3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 62759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).