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

C11H9BrN6O — CID 82713039

IUPAC2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
SMILESCOc1nc(N)nc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C11H9BrN6O/c1-19-11-17-9(14)16-10(18-11)15-8-3-2-7(12)4-6(8)5-13/h2-4H,1H3,(H3,14,15,16,17,18)
InChIKeySEQYZZGBIDLNGZ-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.84
Rot. Bonds3

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

2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile (PubChem CID 82713039) has the molecular formula C11H9BrN6O and a molecular weight of 321.14 g/mol. Its IUPAC name is 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
PubChem CID82713039
Molecular FormulaC11H9BrN6O
Molecular Weight321.14 g/mol
Exact Mass320.00
IUPAC Name2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
SMILESCOc1nc(N)nc(Nc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C11H9BrN6O/c1-19-11-17-9(14)16-10(18-11)15-8-3-2-7(12)4-6(8)5-13/h2-4H,1H3,(H3,14,15,16,17,18)
InChIKeySEQYZZGBIDLNGZ-UHFFFAOYSA-N
XLogP1.84
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]benzonitrile
CID 82703911
5-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-fluorobenzonitrile
CID 80826966
2-N-(2-bromo-5-chlorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 81272535
2-N-(2,4-dimethylphenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80763510
2-N-(2,4-dibromophenyl)-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80800480
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
2-N-(5-bromo-2,4-difluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 102855487
2-N-(5-chloro-2-fluorophenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80780587
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
5-bromo-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 82703983
6-methoxy-2-N-(2,4,5-trifluorophenyl)-1,3,5-triazine-2,4-diamine
CID 80825019
2-N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80763444

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile (CID 82713039) is 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile is COc1nc(N)nc(Nc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile?
The InChIKey is SEQYZZGBIDLNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6O/c1-19-11-17-9(14)16-10(18-11)15-8-3-2-7(12)4-6(8)5-13/h2-4H,1H3,(H3,14,15,16,17,18).
What are the key properties of 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile?
2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile has a molecular weight of 321.14 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 82713039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).