4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline

C12H10BrFN4O2 — CID 66112029

IUPAC4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
SMILESCc1nccc(CNc2cc(F)c(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H10BrFN4O2/c1-7-15-3-2-8(17-7)6-16-11-5-10(14)9(13)4-12(11)18(19)20/h2-5,16H,6H2,1H3
InChIKeyBFGNVKZZWZZKQP-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.21
Rot. Bonds4

About 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline

4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline (PubChem CID 66112029) has the molecular formula C12H10BrFN4O2 and a molecular weight of 341.14 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
PubChem CID66112029
Molecular FormulaC12H10BrFN4O2
Molecular Weight341.14 g/mol
Exact Mass340.00
IUPAC Name4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
SMILESCc1nccc(CNc2cc(F)c(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H10BrFN4O2/c1-7-15-3-2-8(17-7)6-16-11-5-10(14)9(13)4-12(11)18(19)20/h2-5,16H,6H2,1H3
InChIKeyBFGNVKZZWZZKQP-UHFFFAOYSA-N
XLogP3.21
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline (CID 66112029) is 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline is Cc1nccc(CNc2cc(F)c(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
The InChIKey is BFGNVKZZWZZKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O2/c1-7-15-3-2-8(17-7)6-16-11-5-10(14)9(13)4-12(11)18(19)20/h2-5,16H,6H2,1H3.
What are the key properties of 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline?
4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline has a molecular weight of 341.14 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66112029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).