2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine

C14H18BrN7 — CID 42992321

IUPAC2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC)nc(N/N=C/c2ccccc2Br)n1
InChIInChI=1S/C14H18BrN7/c1-3-16-12-19-13(17-4-2)21-14(20-12)22-18-9-10-7-5-6-8-11(10)15/h5-9H,3-4H2,1-2H3,(H3,16,17,19,20,21,22)/b18-9+
InChIKeyVSNOZXUGTUAQNA-GIJQJNRQSA-N
MW364.25 g/mol
LogP2.94
Rot. Bonds7

About 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 42992321) has the molecular formula C14H18BrN7 and a molecular weight of 364.25 g/mol. Its IUPAC name is 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID42992321
Molecular FormulaC14H18BrN7
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(NCC)nc(N/N=C/c2ccccc2Br)n1
InChIInChI=1S/C14H18BrN7/c1-3-16-12-19-13(17-4-2)21-14(20-12)22-18-9-10-7-5-6-8-11(10)15/h5-9H,3-4H2,1-2H3,(H3,16,17,19,20,21,22)/b18-9+
InChIKeyVSNOZXUGTUAQNA-GIJQJNRQSA-N
XLogP2.94
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine (CID 42992321) is 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine is CCNc1nc(NCC)nc(N/N=C/c2ccccc2Br)n1.
What is the InChIKey of 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VSNOZXUGTUAQNA-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H18BrN7/c1-3-16-12-19-13(17-4-2)21-14(20-12)22-18-9-10-7-5-6-8-11(10)15/h5-9H,3-4H2,1-2H3,(H3,16,17,19,20,21,22)/b18-9+.
What are the key properties of 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 364.25 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-(2-bromophenyl)methylideneamino]-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 42992321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).