3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile

C13H12BrN5 — CID 107795234

IUPAC3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncc(C)c(Nc2ccc(C#N)cc2Br)n1
InChIInChI=1S/C13H12BrN5/c1-8-7-17-13(16-2)19-12(8)18-11-4-3-9(6-15)5-10(11)14/h3-5,7H,1-2H3,(H2,16,17,18,19)
InChIKeyBWCLNJXTQSRDFN-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.20
Rot. Bonds3

About 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile

3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 107795234) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID107795234
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncc(C)c(Nc2ccc(C#N)cc2Br)n1
InChIInChI=1S/C13H12BrN5/c1-8-7-17-13(16-2)19-12(8)18-11-4-3-9(6-15)5-10(11)14/h3-5,7H,1-2H3,(H2,16,17,18,19)
InChIKeyBWCLNJXTQSRDFN-UHFFFAOYSA-N
XLogP3.20
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002302
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
3-chloro-4-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107810601
3-bromo-4-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795200
2-(2-bromo-4-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 107791200
3-bromo-4-[(6-methyl-3-pyridinyl)amino]benzonitrile
CID 82798416
4-N-(4-methoxy-2-methylphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80824828
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
4-N-(4-chloro-2-fluorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80800229

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 107795234) is 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CNc1ncc(C)c(Nc2ccc(C#N)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BWCLNJXTQSRDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8-7-17-13(16-2)19-12(8)18-11-4-3-9(6-15)5-10(11)14/h3-5,7H,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 318.18 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107795234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).