5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine

C11H5BrF3N5O4 — CID 12803497

IUPAC5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncc(Br)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C11H5BrF3N5O4/c12-5-3-16-10(17-4-5)18-9-7(11(13,14)15)1-6(19(21)22)2-8(9)20(23)24/h1-4H,(H,16,17,18)
InChIKeyBHWNWXPASZHHQC-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.82
Rot. Bonds4

About 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine

5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 12803497) has the molecular formula C11H5BrF3N5O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID12803497
Molecular FormulaC11H5BrF3N5O4
Molecular Weight408.09 g/mol
Exact Mass406.95
IUPAC Name5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncc(Br)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C11H5BrF3N5O4/c12-5-3-16-10(17-4-5)18-9-7(11(13,14)15)1-6(19(21)22)2-8(9)20(23)24/h1-4H,(H,16,17,18)
InChIKeyBHWNWXPASZHHQC-UHFFFAOYSA-N
XLogP3.82
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 12803497) is 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncc(Br)cn2)c(C(F)(F)F)c1.
What is the InChIKey of 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is BHWNWXPASZHHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3N5O4/c12-5-3-16-10(17-4-5)18-9-7(11(13,14)15)1-6(19(21)22)2-8(9)20(23)24/h1-4H,(H,16,17,18).
What are the key properties of 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine?
5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 408.09 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 12803497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).