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

C11H8BrFN4O3 — CID 103484542

IUPAC6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine
SMILESCNc1cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])ncn1
InChIInChI=1S/C11H8BrFN4O3/c1-14-10-4-11(16-5-15-10)20-9-3-7(13)6(12)2-8(9)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyYSUWDLAARWJIFB-UHFFFAOYSA-N
MW343.11 g/mol
LogP3.12
Rot. Bonds4

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

6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine (PubChem CID 103484542) has the molecular formula C11H8BrFN4O3 and a molecular weight of 343.11 g/mol. Its IUPAC name is 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine
PubChem CID103484542
Molecular FormulaC11H8BrFN4O3
Molecular Weight343.11 g/mol
Exact Mass341.98
IUPAC Name6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine
SMILESCNc1cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])ncn1
InChIInChI=1S/C11H8BrFN4O3/c1-14-10-4-11(16-5-15-10)20-9-3-7(13)6(12)2-8(9)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyYSUWDLAARWJIFB-UHFFFAOYSA-N
XLogP3.12
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 53.12
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-ethylpyrimidin-4-amine
CID 103484581
(1R)-1-[6-(4-bromo-5-fluoro-2-nitrophenoxy)-3-pyridinyl]ethanol
CID 103483375
4-(4-bromo-5-fluoro-2-nitrophenoxy)-6-chloro-5-methoxypyrimidine
CID 103483204
6-(3-bromo-4-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 83236952
6-(2,4-difluorophenoxy)-N-methylpyrimidin-4-amine
CID 80862951
[4-(4-bromo-5-fluoro-2-nitrophenoxy)-6-methylpyrimidin-2-yl]hydrazine
CID 103484708
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
[6-(2-fluoro-5-methyl-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 114418608
[6-(5-fluoro-2-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920512
5-bromo-4-(4-bromo-5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 103483958
6-(2-bromophenoxy)-N-methylpyrimidin-4-amine
CID 80859646
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine?
The IUPAC name of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine (CID 103484542) is 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine is CNc1cc(Oc2cc(F)c(Br)cc2[N+](=O)[O-])ncn1.
What is the InChIKey of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine?
The InChIKey is YSUWDLAARWJIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O3/c1-14-10-4-11(16-5-15-10)20-9-3-7(13)6(12)2-8(9)17(18)19/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine?
6-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-4-amine has a molecular weight of 343.11 g/mol, XLogP of 3.12, 4 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-methylpyrimidin-4-amine is sourced from PubChem (CID 103484542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).