5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile

C11H7BrClN5O — CID 82703911

IUPAC5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESCOc1nc(Cl)nc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C11H7BrClN5O/c1-19-11-17-9(13)16-10(18-11)15-8-3-2-7(12)4-6(8)5-14/h2-4H,1H3,(H,15,16,17,18)
InChIKeyREMOHCBXWSVUPQ-UHFFFAOYSA-N
MW340.57 g/mol
LogP2.91
Rot. Bonds3

About 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile

5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile (PubChem CID 82703911) has the molecular formula C11H7BrClN5O and a molecular weight of 340.57 g/mol. Its IUPAC name is 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile
PubChem CID82703911
Molecular FormulaC11H7BrClN5O
Molecular Weight340.57 g/mol
Exact Mass338.95
IUPAC Name5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile
SMILESCOc1nc(Cl)nc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C11H7BrClN5O/c1-19-11-17-9(13)16-10(18-11)15-8-3-2-7(12)4-6(8)5-14/h2-4H,1H3,(H,15,16,17,18)
InChIKeyREMOHCBXWSVUPQ-UHFFFAOYSA-N
XLogP2.91
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
CID 82713039
N-(4-bromo-2-fluorophenyl)-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 55124358
5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 82703983
N-(5-bromo-2-methylphenyl)-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 62859182
N-(5-bromo-2-fluorophenyl)-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 62859689
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
N-(2-bromo-4-fluorophenyl)-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 62858822
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-6-methylbenzonitrile
CID 107800154
4-chloro-N-(4-chloro-2-methylphenyl)-6-methoxy-1,3,5-triazin-2-amine
CID 114256288
N-(4-bromo-2-methylphenyl)-4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 63548188
N-(5-bromo-2-methoxyphenyl)-4-chloro-6-ethoxy-1,3,5-triazin-2-amine
CID 62858053
N-(4-bromo-2-chlorophenyl)-4-chloro-6-propoxy-1,3,5-triazin-2-amine
CID 63549239

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile (CID 82703911) is 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile is COc1nc(Cl)nc(Nc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile?
The InChIKey is REMOHCBXWSVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN5O/c1-19-11-17-9(13)16-10(18-11)15-8-3-2-7(12)4-6(8)5-14/h2-4H,1H3,(H,15,16,17,18).
What are the key properties of 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile?
5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile has a molecular weight of 340.57 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile is sourced from PubChem (CID 82703911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).