6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine

C11H9BrN4O3 — CID 112725346

IUPAC6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN4O3/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,14,15)
InChIKeyFTVKILLHVNCGGF-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.98
Rot. Bonds4

About 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine

6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 112725346) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID112725346
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2cccc(Br)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrN4O3/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,14,15)
InChIKeyFTVKILLHVNCGGF-UHFFFAOYSA-N
XLogP2.98
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.98
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-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38740235
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
[6-(2,4-dibromophenoxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80921308
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine (CID 112725346) is 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Oc2cccc(Br)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is FTVKILLHVNCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,13,14,15).
What are the key properties of 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 325.12 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 112725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).