6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine

C12H11BrN4O3 — CID 80876605

IUPAC6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(N)c(C)c(Oc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN4O3/c1-6-11(14)15-7(2)16-12(6)20-10-4-3-8(13)5-9(10)17(18)19/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyRVFYKSGYFGPXOQ-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.14
Rot. Bonds3

About 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine

6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine (PubChem CID 80876605) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
PubChem CID80876605
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(N)c(C)c(Oc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11BrN4O3/c1-6-11(14)15-7(2)16-12(6)20-10-4-3-8(13)5-9(10)17(18)19/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyRVFYKSGYFGPXOQ-UHFFFAOYSA-N
XLogP3.14
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.14
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-(4-bromo-2-nitrophenoxy)-2-methylpyrimidin-4-amine
CID 80876831
6-(4-bromo-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80862579
6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80880713
6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 103589656
6-(2-fluoro-5-methyl-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 114418468
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80877132
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
CID 114787746
3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 65430168

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The IUPAC name of 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine (CID 80876605) is 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine is Cc1nc(N)c(C)c(Oc2ccc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The InChIKey is RVFYKSGYFGPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-6-11(14)15-7(2)16-12(6)20-10-4-3-8(13)5-9(10)17(18)19/h3-5H,1-2H3,(H2,14,15,16).
What are the key properties of 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine has a molecular weight of 339.15 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 80876605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).