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

C11H8BrClN4O3 — CID 38739779

IUPAC6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(Cl)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C11H8BrClN4O3/c1-14-10-9(17(18)19)11(16-5-15-10)20-8-3-2-6(13)4-7(8)12/h2-5H,1H3,(H,14,15,16)
InChIKeyHNEQUNKTNYDELV-UHFFFAOYSA-N
MW359.57 g/mol
LogP3.63
Rot. Bonds4

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

6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 38739779) has the molecular formula C11H8BrClN4O3 and a molecular weight of 359.57 g/mol. Its IUPAC name is 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID38739779
Molecular FormulaC11H8BrClN4O3
Molecular Weight359.57 g/mol
Exact Mass357.95
IUPAC Name6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(Cl)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C11H8BrClN4O3/c1-14-10-9(17(18)19)11(16-5-15-10)20-8-3-2-6(13)4-7(8)12/h2-5H,1H3,(H,14,15,16)
InChIKeyHNEQUNKTNYDELV-UHFFFAOYSA-N
XLogP3.63
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.57
LogP ≤ 53.63
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'}

Analyze 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38740235
6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 104708854
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
[6-(2,4-dibromophenoxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80921308
[6-(4-chloro-2-methylphenoxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80917047
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725346
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80873099
4-N-(4-chloro-2-methylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23484992
5-bromo-6-(4-chloro-2-methylphenoxy)-N-methylpyrimidin-4-amine
CID 114073252
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine (CID 38739779) is 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Oc2ccc(Cl)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is HNEQUNKTNYDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O3/c1-14-10-9(17(18)19)11(16-5-15-10)20-8-3-2-6(13)4-7(8)12/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 359.57 g/mol, XLogP of 3.63, 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-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 38739779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).