6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine

C13H13BrN4O3 — CID 103013790

IUPAC6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1c(NC)ncnc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H13BrN4O3/c1-3-9-12(15-2)16-7-17-13(9)21-11-6-8(18(19)20)4-5-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyVSUXVSIGUKTYMP-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.54
Rot. Bonds5

About 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine

6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine (PubChem CID 103013790) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
PubChem CID103013790
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
SMILESCCc1c(NC)ncnc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H13BrN4O3/c1-3-9-12(15-2)16-7-17-13(9)21-11-6-8(18(19)20)4-5-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyVSUXVSIGUKTYMP-UHFFFAOYSA-N
XLogP3.54
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.54
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-chloro-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80880394
6-(2-bromo-5-nitrophenoxy)-5-methoxy-N-methylpyrimidin-4-amine
CID 103013779
5-ethyl-N-methyl-6-(2-nitrophenoxy)pyrimidin-4-amine
CID 80875427
6-(2-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103013798
6-(4-bromo-2,5-dichlorophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 107662592
6-(4-bromo-2-chlorophenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80882073
4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
6-(2,5-dimethylphenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80863980
6-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38740235
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
3-(2-bromo-5-nitrophenoxy)pyrazine-2-carbonitrile
CID 103010082
6-(2,3-dimethylphenoxy)-5-ethyl-N-methylpyrimidin-4-amine
CID 80864818

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
The IUPAC name of 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine (CID 103013790) is 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine is CCc1c(NC)ncnc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
The InChIKey is VSUXVSIGUKTYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-3-9-12(15-2)16-7-17-13(9)21-11-6-8(18(19)20)4-5-10(11)14/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine?
6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine has a molecular weight of 353.18 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-nitrophenoxy)-5-ethyl-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103013790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).