6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine

C12H11BrN4O3 — CID 38740235

IUPAC6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(C)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN4O3/c1-7-3-4-9(8(13)5-7)20-12-10(17(18)19)11(14-2)15-6-16-12/h3-6H,1-2H3,(H,14,15,16)
InChIKeyXYGXJLNMTZOUIJ-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.29
Rot. Bonds4

About 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine

6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 38740235) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID38740235
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(C)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN4O3/c1-7-3-4-9(8(13)5-7)20-12-10(17(18)19)11(14-2)15-6-16-12/h3-6H,1-2H3,(H,14,15,16)
InChIKeyXYGXJLNMTZOUIJ-UHFFFAOYSA-N
XLogP3.29
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 104708854
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
[6-(2,4-dibromophenoxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80921308
6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725346
N,5-dimethyl-6-(4-methyl-2-nitrophenoxy)pyrimidin-4-amine
CID 80870457
6-(2-bromo-4-methylphenoxy)-N-methyl-5-propylpyrimidin-4-amine
CID 80860005
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80860264
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
2-(2-bromo-4-methylphenoxy)-3-nitropyridine-4-carbonitrile
CID 80718101
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine (CID 38740235) is 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Oc2ccc(C)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is XYGXJLNMTZOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-7-3-4-9(8(13)5-7)20-12-10(17(18)19)11(14-2)15-6-16-12/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 339.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 38740235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).