2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine

C24H22BrN7 — CID 142056669

IUPAC2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
SMILES[H]/N=C/c1cc(N(C)c2ncnc(Nc3cccc(Br)c3)n2)ccc1NCc1ccccc1
InChIInChI=1S/C24H22BrN7/c1-32(24-29-16-28-23(31-24)30-20-9-5-8-19(25)13-20)21-10-11-22(18(12-21)14-26)27-15-17-6-3-2-4-7-17/h2-14,16,26-27H,15H2,1H3,(H,28,29,30,31)/b26-14+
InChIKeyVDOQFPCRPJULDB-VULFUBBASA-N
MW488.39 g/mol
LogP5.76
Rot. Bonds8

About 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine

2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 142056669) has the molecular formula C24H22BrN7 and a molecular weight of 488.39 g/mol. Its IUPAC name is 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID142056669
Molecular FormulaC24H22BrN7
Molecular Weight488.39 g/mol
Exact Mass487.11
IUPAC Name2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine
SMILES[H]/N=C/c1cc(N(C)c2ncnc(Nc3cccc(Br)c3)n2)ccc1NCc1ccccc1
InChIInChI=1S/C24H22BrN7/c1-32(24-29-16-28-23(31-24)30-20-9-5-8-19(25)13-20)21-10-11-22(18(12-21)14-26)27-15-17-6-3-2-4-7-17/h2-14,16,26-27H,15H2,1H3,(H,28,29,30,31)/b26-14+
InChIKeyVDOQFPCRPJULDB-VULFUBBASA-N
XLogP5.76
TPSA89.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine (CID 142056669) is 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine is [H]/N=C/c1cc(N(C)c2ncnc(Nc3cccc(Br)c3)n2)ccc1NCc1ccccc1.
What is the InChIKey of 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VDOQFPCRPJULDB-VULFUBBASA-N. The full InChI is InChI=1S/C24H22BrN7/c1-32(24-29-16-28-23(31-24)30-20-9-5-8-19(25)13-20)21-10-11-22(18(12-21)14-26)27-15-17-6-3-2-4-7-17/h2-14,16,26-27H,15H2,1H3,(H,28,29,30,31)/b26-14+.
What are the key properties of 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 488.39 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(benzylamino)-3-methanimidoylphenyl]-4-N-(3-bromophenyl)-2-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 142056669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).