4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

C14H19BrN6 — CID 80815708

IUPAC4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(Nc2ccc(C)c(Br)c2)nc(N(C)C)n1
InChIInChI=1S/C14H19BrN6/c1-5-16-12-18-13(20-14(19-12)21(3)4)17-10-7-6-9(2)11(15)8-10/h6-8H,5H2,1-4H3,(H2,16,17,18,19,20)
InChIKeyFTSIZOLNAXQXQY-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.18
Rot. Bonds5

About 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 80815708) has the molecular formula C14H19BrN6 and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
PubChem CID80815708
Molecular FormulaC14H19BrN6
Molecular Weight351.25 g/mol
Exact Mass350.09
IUPAC Name4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(Nc2ccc(C)c(Br)c2)nc(N(C)C)n1
InChIInChI=1S/C14H19BrN6/c1-5-16-12-18-13(20-14(19-12)21(3)4)17-10-7-6-9(2)11(15)8-10/h6-8H,5H2,1-4H3,(H2,16,17,18,19,20)
InChIKeyFTSIZOLNAXQXQY-UHFFFAOYSA-N
XLogP3.18
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (CID 80815708) is 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is CCNc1nc(Nc2ccc(C)c(Br)c2)nc(N(C)C)n1.
What is the InChIKey of 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is FTSIZOLNAXQXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6/c1-5-16-12-18-13(20-14(19-12)21(3)4)17-10-7-6-9(2)11(15)8-10/h6-8H,5H2,1-4H3,(H2,16,17,18,19,20).
What are the key properties of 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?
4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 351.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-methylphenyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 80815708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).