6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine

C12H10BrFN4O3 — CID 103484581

IUPAC6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
SMILESCCNc1cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])ncn1
InChIInChI=1S/C12H10BrFN4O3/c1-2-15-11-5-12(17-6-16-11)21-10-4-8(14)7(13)3-9(10)18(19)20/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyZRDWLQGJSKONSN-UHFFFAOYSA-N
MW357.14 g/mol
LogP3.51
Rot. Bonds5

About 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine

6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine (PubChem CID 103484581) has the molecular formula C12H10BrFN4O3 and a molecular weight of 357.14 g/mol. Its IUPAC name is 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
PubChem CID103484581
Molecular FormulaC12H10BrFN4O3
Molecular Weight357.14 g/mol
Exact Mass355.99
IUPAC Name6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
SMILESCCNc1cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])ncn1
InChIInChI=1S/C12H10BrFN4O3/c1-2-15-11-5-12(17-6-16-11)21-10-4-8(14)7(13)3-9(10)18(19)20/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyZRDWLQGJSKONSN-UHFFFAOYSA-N
XLogP3.51
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 53.51
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-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine
CID 103484542
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 80872389
6-(4-bromo-3-fluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80878239
6-(2,4-difluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80862793
N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine
CID 80875927
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
6-(2-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80875228
(1R)-1-[6-(4-bromo-5-fluoro-2-nitrophenoxy)-3-pyridinyl]ethanol
CID 103483375
6-(2,5-difluoro-4-nitrophenoxy)-N-ethylpyridin-2-amine
CID 80880029
4-(4-bromo-5-fluoro-2-nitrophenoxy)-6-chloro-5-methoxypyrimidine
CID 103483204
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
[4-(4-bromo-5-fluoro-2-nitrophenoxy)-6-methylpyrimidin-2-yl]hydrazine
CID 103484708

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
The IUPAC name of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine (CID 103484581) is 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine is CCNc1cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])ncn1.
What is the InChIKey of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
The InChIKey is ZRDWLQGJSKONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O3/c1-2-15-11-5-12(17-6-16-11)21-10-4-8(14)7(13)3-9(10)18(19)20/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine has a molecular weight of 357.14 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 103484581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).