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

C16H18BrClN2O — CID 66293166

IUPAC5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine
SMILESCCOc1cccc(-c2nc(Cl)c(Br)c(C(C)(C)C)n2)c1
InChIInChI=1S/C16H18BrClN2O/c1-5-21-11-8-6-7-10(9-11)15-19-13(16(2,3)4)12(17)14(18)20-15/h6-9H,5H2,1-4H3
InChIKeyDHWVLFXOTQUOMV-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.26
Rot. Bonds3

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

5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine (PubChem CID 66293166) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine
PubChem CID66293166
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine
SMILESCCOc1cccc(-c2nc(Cl)c(Br)c(C(C)(C)C)n2)c1
InChIInChI=1S/C16H18BrClN2O/c1-5-21-11-8-6-7-10(9-11)15-19-13(16(2,3)4)12(17)14(18)20-15/h6-9H,5H2,1-4H3
InChIKeyDHWVLFXOTQUOMV-UHFFFAOYSA-N
XLogP5.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.26
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-(3-ethoxyphenyl)pyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine (CID 66293166) is 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine is CCOc1cccc(-c2nc(Cl)c(Br)c(C(C)(C)C)n2)c1.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine?
The InChIKey is DHWVLFXOTQUOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-5-21-11-8-6-7-10(9-11)15-19-13(16(2,3)4)12(17)14(18)20-15/h6-9H,5H2,1-4H3.
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-(3-ethoxyphenyl)pyrimidine has a molecular weight of 369.69 g/mol, XLogP of 5.26, 3 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-(3-ethoxyphenyl)pyrimidine is sourced from PubChem (CID 66293166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).