5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

C13H12BrN5O — CID 82713129

IUPAC5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncnc(Nc2ccc(Br)cc2C#N)c1OC
InChIInChI=1S/C13H12BrN5O/c1-16-12-11(20-2)13(18-7-17-12)19-10-4-3-9(14)5-8(10)6-15/h3-5,7H,1-2H3,(H2,16,17,18,19)
InChIKeyIKRHEOQEIYCRII-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.90
Rot. Bonds4

About 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile

5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 82713129) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID82713129
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCNc1ncnc(Nc2ccc(Br)cc2C#N)c1OC
InChIInChI=1S/C13H12BrN5O/c1-16-12-11(20-2)13(18-7-17-12)19-10-4-3-9(14)5-8(10)6-15/h3-5,7H,1-2H3,(H2,16,17,18,19)
InChIKeyIKRHEOQEIYCRII-UHFFFAOYSA-N
XLogP2.90
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82684581
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713314
5-bromo-2-[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 82703603
2-[(3-amino-5-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702734
4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 107639119
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
3-amino-2-(5-bromo-2-methoxyanilino)pyridine-4-carbonitrile
CID 82817698
2-[(3-amino-6-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702336
2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
CID 82713039
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile (CID 82713129) is 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is CNc1ncnc(Nc2ccc(Br)cc2C#N)c1OC.
What is the InChIKey of 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is IKRHEOQEIYCRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-16-12-11(20-2)13(18-7-17-12)19-10-4-3-9(14)5-8(10)6-15/h3-5,7H,1-2H3,(H2,16,17,18,19).
What are the key properties of 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile?
5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 334.18 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 82713129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).