6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine

C12H11BrN4O3 — CID 103589656

IUPAC6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(N)c(C)c(Oc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H11BrN4O3/c1-6-11(14)15-7(2)16-12(6)20-10-4-8(13)3-9(5-10)17(18)19/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyZKPJXRSJNDTTRB-UHFFFAOYSA-N
MW339.15 g/mol
LogP3.14
Rot. Bonds3

About 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine

6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine (PubChem CID 103589656) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
PubChem CID103589656
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(N)c(C)c(Oc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H11BrN4O3/c1-6-11(14)15-7(2)16-12(6)20-10-4-8(13)3-9(5-10)17(18)19/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyZKPJXRSJNDTTRB-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-(3-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103589669
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80876605
6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 103589699
6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80880713
6-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrimidin-4-amine
CID 83134293
6-(2-fluoro-5-methyl-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 114418468
4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103589686
5-bromo-2-(3-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103589277
3-bromo-2-(3-bromo-5-nitrophenoxy)-5-chloropyridine
CID 103589278
(1R)-1-[5-(3-bromo-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 103588798
4-(3-bromo-5-nitrophenoxy)-2-chloropyrimidine
CID 103588576
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The IUPAC name of 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine (CID 103589656) is 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine is Cc1nc(N)c(C)c(Oc2cc(Br)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The InChIKey is ZKPJXRSJNDTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-6-11(14)15-7(2)16-12(6)20-10-4-8(13)3-9(5-10)17(18)19/h3-5H,1-2H3,(H2,14,15,16).
What are the key properties of 6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
6-(3-bromo-5-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-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 103589656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).