3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile

C15H16BrN5 — CID 107795247

IUPAC3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2ccc(C#N)cc2Br)nc(C(C)C)n1
InChIInChI=1S/C15H16BrN5/c1-9(2)15-20-13(18-3)7-14(21-15)19-12-5-4-10(8-17)6-11(12)16/h4-7,9H,1-3H3,(H2,18,19,20,21)
InChIKeyWZHJATSPIUXJCF-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.02
Rot. Bonds4

About 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile

3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 107795247) has the molecular formula C15H16BrN5 and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
PubChem CID107795247
Molecular FormulaC15H16BrN5
Molecular Weight346.23 g/mol
Exact Mass345.06
IUPAC Name3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
SMILESCNc1cc(Nc2ccc(C#N)cc2Br)nc(C(C)C)n1
InChIInChI=1S/C15H16BrN5/c1-9(2)15-20-13(18-3)7-14(21-15)19-12-5-4-10(8-17)6-11(12)16/h4-7,9H,1-3H3,(H2,18,19,20,21)
InChIKeyWZHJATSPIUXJCF-UHFFFAOYSA-N
XLogP4.02
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]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-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
CID 107795536
3-bromo-4-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795200
4-N-(2,4-dimethylphenyl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955466
4-N-(2-bromo-4-methylphenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80768591
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986
4-N-(2,4-dibromophenyl)-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80960399
4-[(6-amino-2-pyridinyl)amino]-3-bromobenzonitrile
CID 114002267
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-bromo-4-[(6-chloropyridazin-3-yl)amino]benzonitrile
CID 107792409
N-(2-bromo-4-cyanophenyl)-2-methyl-6-(methylamino)pyridine-4-carboxamide
CID 107793713

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile (CID 107795247) is 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile is CNc1cc(Nc2ccc(C#N)cc2Br)nc(C(C)C)n1.
What is the InChIKey of 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is WZHJATSPIUXJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5/c1-9(2)15-20-13(18-3)7-14(21-15)19-12-5-4-10(8-17)6-11(12)16/h4-7,9H,1-3H3,(H2,18,19,20,21).
What are the key properties of 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile?
3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 346.23 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107795247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).