5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine

C13H9BrCl2N2 — CID 79979983

IUPAC5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine
SMILESClc1nc(-c2cccc(C3CC3)c2)nc(Cl)c1Br
InChIInChI=1S/C13H9BrCl2N2/c14-10-11(15)17-13(18-12(10)16)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2
InChIKeyJOXPJPZPNIFIOX-UHFFFAOYSA-N
MW344.04 g/mol
LogP5.09
Rot. Bonds2

About 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine

5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine (PubChem CID 79979983) has the molecular formula C13H9BrCl2N2 and a molecular weight of 344.04 g/mol. Its IUPAC name is 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine
PubChem CID79979983
Molecular FormulaC13H9BrCl2N2
Molecular Weight344.04 g/mol
Exact Mass341.93
IUPAC Name5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine
SMILESClc1nc(-c2cccc(C3CC3)c2)nc(Cl)c1Br
InChIInChI=1S/C13H9BrCl2N2/c14-10-11(15)17-13(18-12(10)16)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2
InChIKeyJOXPJPZPNIFIOX-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.04
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine?
The IUPAC name of 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine (CID 79979983) is 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine.
What is the SMILES notation for 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine?
The canonical SMILES for 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine is Clc1nc(-c2cccc(C3CC3)c2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine?
The InChIKey is JOXPJPZPNIFIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2/c14-10-11(15)17-13(18-12(10)16)9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2.
What are the key properties of 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine?
5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine has a molecular weight of 344.04 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dichloro-2-(3-cyclopropylphenyl)pyrimidine is sourced from PubChem (CID 79979983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).