5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine

C13H18BrClN2O — CID 66291956

IUPAC5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine
SMILESCC(C)(C)c1nc(C2CCOCC2)nc(Cl)c1Br
InChIInChI=1S/C13H18BrClN2O/c1-13(2,3)10-9(14)11(15)17-12(16-10)8-4-6-18-7-5-8/h8H,4-7H2,1-3H3
InChIKeyLVELFNINIYJCEU-UHFFFAOYSA-N
MW333.66 g/mol
LogP4.08
Rot. Bonds1

About 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine

5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine (PubChem CID 66291956) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine
PubChem CID66291956
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine
SMILESCC(C)(C)c1nc(C2CCOCC2)nc(Cl)c1Br
InChIInChI=1S/C13H18BrClN2O/c1-13(2,3)10-9(14)11(15)17-12(16-10)8-4-6-18-7-5-8/h8H,4-7H2,1-3H3
InChIKeyLVELFNINIYJCEU-UHFFFAOYSA-N
XLogP4.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine (CID 66291956) is 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine is CC(C)(C)c1nc(C2CCOCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine?
The InChIKey is LVELFNINIYJCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c1-13(2,3)10-9(14)11(15)17-12(16-10)8-4-6-18-7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine has a molecular weight of 333.66 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-6-chloro-2-(oxan-4-yl)pyrimidine is sourced from PubChem (CID 66291956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).