5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine

C14H14BrClN2O — CID 113322673

IUPAC5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine
SMILESCCCCc1ccc(Oc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C14H14BrClN2O/c1-2-3-4-10-5-7-11(8-6-10)19-13-12(15)9-17-14(16)18-13/h5-9H,2-4H2,1H3
InChIKeyDDGZAUWHPWEJMK-UHFFFAOYSA-N
MW341.64 g/mol
LogP5.03
Rot. Bonds5

About 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine

5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine (PubChem CID 113322673) has the molecular formula C14H14BrClN2O and a molecular weight of 341.64 g/mol. Its IUPAC name is 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine.

Molecular Properties

Compound Name5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine
PubChem CID113322673
Molecular FormulaC14H14BrClN2O
Molecular Weight341.64 g/mol
Exact Mass340.00
IUPAC Name5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine
SMILESCCCCc1ccc(Oc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C14H14BrClN2O/c1-2-3-4-10-5-7-11(8-6-10)19-13-12(15)9-17-14(16)18-13/h5-9H,2-4H2,1H3
InChIKeyDDGZAUWHPWEJMK-UHFFFAOYSA-N
XLogP5.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine?
The IUPAC name of 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine (CID 113322673) is 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine.
What is the SMILES notation for 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine?
The canonical SMILES for 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine is CCCCc1ccc(Oc2nc(Cl)ncc2Br)cc1.
What is the InChIKey of 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine?
The InChIKey is DDGZAUWHPWEJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O/c1-2-3-4-10-5-7-11(8-6-10)19-13-12(15)9-17-14(16)18-13/h5-9H,2-4H2,1H3.
What are the key properties of 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine?
5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine has a molecular weight of 341.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-butylphenoxy)-2-chloropyrimidine is sourced from PubChem (CID 113322673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).