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

C12H13BrClN5O — CID 107617887

IUPAC2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(Nc2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C12H13BrClN5O/c1-3-20-12-18-10(15-2)17-11(19-12)16-7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyLQWIDNLLPPNCSZ-UHFFFAOYSA-N
MW358.63 g/mol
LogP3.47
Rot. Bonds5

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

2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 107617887) has the molecular formula C12H13BrClN5O and a molecular weight of 358.63 g/mol. Its IUPAC name is 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID107617887
Molecular FormulaC12H13BrClN5O
Molecular Weight358.63 g/mol
Exact Mass357.00
IUPAC Name2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(Nc2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C12H13BrClN5O/c1-3-20-12-18-10(15-2)17-11(19-12)16-7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyLQWIDNLLPPNCSZ-UHFFFAOYSA-N
XLogP3.47
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-bromo-3-chlorophenyl)-4-hydrazinyl-6-propoxy-1,3,5-triazin-2-amine
CID 107617973
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
2-N-(4-bromo-3-chlorophenyl)-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107617918
2-N-(2-chloro-6-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80850454
2-N-(4-bromo-2-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80759920
4-chloro-N-(3,4-dimethylphenyl)-6-ethoxy-1,3,5-triazin-2-amine
CID 55124692
N-(4-bromo-3-chlorophenyl)-1-ethylimidazol-2-amine
CID 107618236
2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80760222
4-chloro-6-ethoxy-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 62858032
2-N-(4-chloro-3-methoxyphenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 107623632
4-chloro-N-(3,5-dichloro-4-fluorophenyl)-6-ethoxy-1,3,5-triazin-2-amine
CID 107576870

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 107617887) is 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is CCOc1nc(NC)nc(Nc2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LQWIDNLLPPNCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN5O/c1-3-20-12-18-10(15-2)17-11(19-12)16-7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 358.63 g/mol, XLogP of 3.47, 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-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 107617887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).