4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine

C11H8BrFN4O3 — CID 103589686

IUPAC4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8BrFN4O3/c1-14-11-15-5-9(13)10(16-11)20-8-3-6(12)2-7(4-8)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyBSJAAYKMMLHPQZ-UHFFFAOYSA-N
MW343.11 g/mol
LogP3.12
Rot. Bonds4

About 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine

4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 103589686) has the molecular formula C11H8BrFN4O3 and a molecular weight of 343.11 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID103589686
Molecular FormulaC11H8BrFN4O3
Molecular Weight343.11 g/mol
Exact Mass341.98
IUPAC Name4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cc(Br)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H8BrFN4O3/c1-14-11-15-5-9(13)10(16-11)20-8-3-6(12)2-7(4-8)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyBSJAAYKMMLHPQZ-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

4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
4-(3,5-dimethylphenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80864146
4-(3-bromo-5-nitrophenoxy)-6-chloro-N-methyl-1,3,5-triazin-2-amine
CID 103589659
5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80874791
4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 114677329
5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80880025
5-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
3-bromo-2-(3-bromo-5-nitrophenoxy)-5-chloropyridine
CID 103589278
4-(3-chloro-4-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80876211
6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 103589656
6-(3-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103589669
5-bromo-2-(3-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103589277

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine (CID 103589686) is 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine is CNc1ncc(F)c(Oc2cc(Br)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is BSJAAYKMMLHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O3/c1-14-11-15-5-9(13)10(16-11)20-8-3-6(12)2-7(4-8)17(18)19/h2-5H,1H3,(H,14,15,16).
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-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 4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 103589686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).