6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine

C13H15BrN4O — CID 107727385

IUPAC6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(Oc2cc(C)c(Br)c(C)c2)nc(N)n1
InChIInChI=1S/C13H15BrN4O/c1-7-4-9(5-8(2)12(7)14)19-11-6-10(16-3)17-13(15)18-11/h4-6H,1-3H3,(H3,15,16,17,18)
InChIKeyYTGROYRBJDMBAM-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.27
Rot. Bonds3

About 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine

6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 107727385) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
PubChem CID107727385
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(Oc2cc(C)c(Br)c(C)c2)nc(N)n1
InChIInChI=1S/C13H15BrN4O/c1-7-4-9(5-8(2)12(7)14)19-11-6-10(16-3)17-13(15)18-11/h4-6H,1-3H3,(H3,15,16,17,18)
InChIKeyYTGROYRBJDMBAM-UHFFFAOYSA-N
XLogP3.27
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-3,5-dimethylphenoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 107727377
6-(4-ethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80864272
6-(2,4-dibromophenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80878001
6-(4-chloro-3-fluorophenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 82717617
[4-(4-bromo-3,5-dimethylphenoxy)-6-methylpyrimidin-2-yl]hydrazine
CID 107727424
1-[2-(4-bromo-3,5-dimethylphenoxy)-6-methyl-4-pyridinyl]-N-methylmethanamine
CID 107725916
4-hydrazinyl-6-(3-methyl-4-propan-2-ylphenoxy)pyrimidin-2-amine
CID 80915422
4-(4-bromo-3-methylphenoxy)-6-methylpyrimidin-2-amine
CID 83135228
4-(5-bromo-2-methylphenoxy)-6-hydrazinylpyrimidin-2-amine
CID 107287670
6-(4-bromo-3,5-dimethylphenoxy)-2-methoxypyridin-3-amine
CID 107722457
6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine
CID 23358647
2-[2-amino-6-(methylamino)pyrimidin-4-yl]oxy-6-fluorobenzonitrile
CID 80874760

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine (CID 107727385) is 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine is CNc1cc(Oc2cc(C)c(Br)c(C)c2)nc(N)n1.
What is the InChIKey of 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is YTGROYRBJDMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-7-4-9(5-8(2)12(7)14)19-11-6-10(16-3)17-13(15)18-11/h4-6H,1-3H3,(H3,15,16,17,18).
What are the key properties of 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine?
6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 323.19 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 107727385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).