5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine

C13H18BrClN2O — CID 103986049

IUPAC5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine
SMILESCC(C)(C)c1nc(CC2CCOC2)nc(Cl)c1Br
InChIInChI=1S/C13H18BrClN2O/c1-13(2,3)11-10(14)12(15)17-9(16-11)6-8-4-5-18-7-8/h8H,4-7H2,1-3H3
InChIKeyPWCVVAIQWUCFAY-UHFFFAOYSA-N
MW333.66 g/mol
LogP3.77
Rot. Bonds2

About 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine

5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine (PubChem CID 103986049) 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-(oxolan-3-ylmethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine
PubChem CID103986049
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine
SMILESCC(C)(C)c1nc(CC2CCOC2)nc(Cl)c1Br
InChIInChI=1S/C13H18BrClN2O/c1-13(2,3)11-10(14)12(15)17-9(16-11)6-8-4-5-18-7-8/h8H,4-7H2,1-3H3
InChIKeyPWCVVAIQWUCFAY-UHFFFAOYSA-N
XLogP3.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 53.77
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-(oxolan-3-ylmethyl)pyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine (CID 103986049) is 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine is CC(C)(C)c1nc(CC2CCOC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine?
The InChIKey is PWCVVAIQWUCFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c1-13(2,3)11-10(14)12(15)17-9(16-11)6-8-4-5-18-7-8/h8H,4-7H2,1-3H3.
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-(oxolan-3-ylmethyl)pyrimidine has a molecular weight of 333.66 g/mol, XLogP of 3.77, 2 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-(oxolan-3-ylmethyl)pyrimidine is sourced from PubChem (CID 103986049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).