2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

C12H13BrFN5O — CID 80760222

IUPAC2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(Nc2ccc(Br)cc2F)n1
InChIInChI=1S/C12H13BrFN5O/c1-3-20-12-18-10(15-2)17-11(19-12)16-9-5-4-7(13)6-8(9)14/h4-6H,3H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyJDHUJOIVDIHXIU-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.96
Rot. Bonds5

About 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 80760222) has the molecular formula C12H13BrFN5O and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID80760222
Molecular FormulaC12H13BrFN5O
Molecular Weight342.17 g/mol
Exact Mass341.03
IUPAC Name2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(Nc2ccc(Br)cc2F)n1
InChIInChI=1S/C12H13BrFN5O/c1-3-20-12-18-10(15-2)17-11(19-12)16-9-5-4-7(13)6-8(9)14/h4-6H,3H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyJDHUJOIVDIHXIU-UHFFFAOYSA-N
XLogP2.96
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-(4-bromo-2-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80759920
N-(4-bromo-2-fluorophenyl)-4-hydrazinyl-6-propoxy-1,3,5-triazin-2-amine
CID 80913147
2-N-(2,5-dibromophenyl)-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80780955
6-ethoxy-4-N-methyl-2-N-(2,4,6-trifluorophenyl)-1,3,5-triazine-2,4-diamine
CID 80831638
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-5-fluorobenzonitrile
CID 82017193
6-ethoxy-2-N-(4-fluoro-3-methylphenyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80825210
2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 107580965
6-ethoxy-2-N-(2-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80754761
N-(4-bromo-2-fluorophenyl)-4-chloro-6-methoxy-1,3,5-triazin-2-amine
CID 55124358
4-N-(4-bromo-2-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759361
4-ethoxy-N-(2-fluorophenyl)-6-hydrazinyl-1,3,5-triazin-2-amine
CID 80928193
2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 107617887

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 80760222) is 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is CCOc1nc(NC)nc(Nc2ccc(Br)cc2F)n1.
What is the InChIKey of 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is JDHUJOIVDIHXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O/c1-3-20-12-18-10(15-2)17-11(19-12)16-9-5-4-7(13)6-8(9)14/h4-6H,3H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 342.17 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80760222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).