5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine

C13H9BrClN3O2 — CID 66293932

IUPAC5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2nc(Cl)c(Br)c(C3CC3)n2)cc1
InChIInChI=1S/C13H9BrClN3O2/c14-10-11(7-1-2-7)16-13(17-12(10)15)8-3-5-9(6-4-8)18(19)20/h3-7H,1-2H2
InChIKeyYGKZLCLLXJNWFO-UHFFFAOYSA-N
MW354.59 g/mol
LogP4.35
Rot. Bonds3

About 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine

5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine (PubChem CID 66293932) has the molecular formula C13H9BrClN3O2 and a molecular weight of 354.59 g/mol. Its IUPAC name is 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine
PubChem CID66293932
Molecular FormulaC13H9BrClN3O2
Molecular Weight354.59 g/mol
Exact Mass352.96
IUPAC Name5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2nc(Cl)c(Br)c(C3CC3)n2)cc1
InChIInChI=1S/C13H9BrClN3O2/c14-10-11(7-1-2-7)16-13(17-12(10)15)8-3-5-9(6-4-8)18(19)20/h3-7H,1-2H2
InChIKeyYGKZLCLLXJNWFO-UHFFFAOYSA-N
XLogP4.35
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine (CID 66293932) is 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine is O=[N+]([O-])c1ccc(-c2nc(Cl)c(Br)c(C3CC3)n2)cc1.
What is the InChIKey of 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine?
The InChIKey is YGKZLCLLXJNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O2/c14-10-11(7-1-2-7)16-13(17-12(10)15)8-3-5-9(6-4-8)18(19)20/h3-7H,1-2H2.
What are the key properties of 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine?
5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine has a molecular weight of 354.59 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine is sourced from PubChem (CID 66293932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).