4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

C17H13Br2N7 — CID 505532

IUPAC4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C17H13Br2N7/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(21)24-16(26-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H4,21,22,23,24,25,26)
InChIKeyNIUSPLDPGYTQOP-UHFFFAOYSA-N
MW475.15 g/mol
LogP4.65
Rot. Bonds4

About 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505532) has the molecular formula C17H13Br2N7 and a molecular weight of 475.15 g/mol. Its IUPAC name is 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505532
Molecular FormulaC17H13Br2N7
Molecular Weight475.15 g/mol
Exact Mass472.96
IUPAC Name4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(Br)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1
InChIInChI=1S/C17H13Br2N7/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(21)24-16(26-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H4,21,22,23,24,25,26)
InChIKeyNIUSPLDPGYTQOP-UHFFFAOYSA-N
XLogP4.65
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.15
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71454313
4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505520
4-[[4-amino-6-(2,4,6-trichloroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505492
4-[[4-amino-6-[(2,4,6-trimethylphenyl)diazenyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505525
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286
6-chloro-2-N-(2,6-dibromo-4-methylphenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 118715065
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71597023
4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
CID 505506
2-N,4-N-bis(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 86574097

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505532) is 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(Br)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1.
What is the InChIKey of 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is NIUSPLDPGYTQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N7/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(21)24-16(26-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H4,21,22,23,24,25,26).
What are the key properties of 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 475.15 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).