6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine

C11H9BrN4O3S — CID 80877132

IUPAC6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9BrN4O3S/c1-20-11-14-9(13)5-10(15-11)19-8-3-2-6(12)4-7(8)16(17)18/h2-5H,1H3,(H2,13,14,15)
InChIKeyLLYRKLCGRBZTOP-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.24
Rot. Bonds4

About 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine

6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80877132) has the molecular formula C11H9BrN4O3S and a molecular weight of 357.19 g/mol. Its IUPAC name is 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80877132
Molecular FormulaC11H9BrN4O3S
Molecular Weight357.19 g/mol
Exact Mass355.96
IUPAC Name6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H9BrN4O3S/c1-20-11-14-9(13)5-10(15-11)19-8-3-2-6(12)4-7(8)16(17)18/h2-5H,1H3,(H2,13,14,15)
InChIKeyLLYRKLCGRBZTOP-UHFFFAOYSA-N
XLogP3.24
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522
[6-(4-bromo-2-nitrophenoxy)pyrazin-2-yl]hydrazine
CID 80922024
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80876605
6-(4-bromo-2-nitrophenoxy)-2-ethyl-N-methylpyrimidin-4-amine
CID 80939103
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
6-(4-bromo-2-fluorophenoxy)-5-nitropyridin-2-amine
CID 80881860
6-(4-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80941048
6-(2-nitrophenoxy)pyrimidine-2,4-diamine
CID 80875321
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine (CID 80877132) is 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is LLYRKLCGRBZTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3S/c1-20-11-14-9(13)5-10(15-11)19-8-3-2-6(12)4-7(8)16(17)18/h2-5H,1H3,(H2,13,14,15).
What are the key properties of 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine?
6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 357.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80877132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).