3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

C13H12BrN5 — CID 107795220

IUPAC3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2ccc(C#N)cc2Br)nc(C)n1
InChIInChI=1S/C13H12BrN5/c1-8-17-12(16-2)6-13(18-8)19-11-4-3-9(7-15)5-10(11)14/h3-6H,1-2H3,(H2,16,17,18,19)
InChIKeyCBURAIGUDLWGEX-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.20
Rot. Bonds3

About 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 107795220) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID107795220
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2ccc(C#N)cc2Br)nc(C)n1
InChIInChI=1S/C13H12BrN5/c1-8-17-12(16-2)6-13(18-8)19-11-4-3-9(7-15)5-10(11)14/h3-6H,1-2H3,(H2,16,17,18,19)
InChIKeyCBURAIGUDLWGEX-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

3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795247
4-N-(2-bromo-4-methylphenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80768591
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
CID 107795536
3-bromo-4-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795234
3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
CID 107792440
N-(2-bromo-4-cyanophenyl)-2-methyl-6-(methylamino)pyridine-4-carboxamide
CID 107793713
4-[(6-amino-2-pyridinyl)amino]-3-bromobenzonitrile
CID 114002267
3-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzonitrile
CID 82797072
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-bromo-4-[(6-chloropyridazin-3-yl)amino]benzonitrile
CID 107792409
2-(2-bromo-4-methylanilino)pyridine-4-carbonitrile
CID 24706091
4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80768997

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 107795220) is 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CNc1cc(Nc2ccc(C#N)cc2Br)nc(C)n1.
What is the InChIKey of 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CBURAIGUDLWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8-17-12(16-2)6-13(18-8)19-11-4-3-9(7-15)5-10(11)14/h3-6H,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
3-bromo-4-[[2-methyl-6-(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-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107795220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).