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

C13H16BrN5O — CID 107580965

IUPAC2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(Nc2cc(C)cc(Br)c2)n1
InChIInChI=1S/C13H16BrN5O/c1-4-20-13-18-11(15-3)17-12(19-13)16-10-6-8(2)5-9(14)7-10/h5-7H,4H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyPFHPFTILSUXQNQ-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.13
Rot. Bonds5

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

2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 107580965) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID107580965
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(NC)nc(Nc2cc(C)cc(Br)c2)n1
InChIInChI=1S/C13H16BrN5O/c1-4-20-13-18-11(15-3)17-12(19-13)16-10-6-8(2)5-9(14)7-10/h5-7H,4H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyPFHPFTILSUXQNQ-UHFFFAOYSA-N
XLogP3.13
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2-N-(4-bromo-3-chlorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 107617887
6-ethoxy-2-N-(4-fluoro-3-methylphenyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80825210
2-N-(4-bromo-2-fluorophenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80760222
2-N-(3-bromo-5-methoxyphenyl)-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 82862288
2-N-(3-bromophenyl)-6-ethoxy-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80760425
6-ethoxy-4-N-methyl-2-N-(2,4,6-trifluorophenyl)-1,3,5-triazine-2,4-diamine
CID 80831638
6-ethoxy-4-N-ethyl-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762181
4-chloro-6-ethoxy-N-(3-methylphenyl)-1,3,5-triazin-2-amine
CID 62858032
2-N-(2-chloro-6-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80850454
N-(2-bromo-4-methylphenyl)-4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-amine
CID 80931418
2-N-(2,5-dibromophenyl)-4-N-methyl-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80780955

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 107580965) is 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is CCOc1nc(NC)nc(Nc2cc(C)cc(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PFHPFTILSUXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-4-20-13-18-11(15-3)17-12(19-13)16-10-6-8(2)5-9(14)7-10/h5-7H,4H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 338.21 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-5-methylphenyl)-6-ethoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 107580965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).