5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine

C14H20BrClN2S2 — CID 115385586

IUPAC5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c(Br)c(C(C)(C)C)n1
InChIInChI=1S/C14H20BrClN2S2/c1-5-8-10(20-7-6-19-8)13-17-11(14(2,3)4)9(15)12(16)18-13/h8,10H,5-7H2,1-4H3
InChIKeyGHPADNBJNMXEFD-UHFFFAOYSA-N
MW395.82 g/mol
LogP5.49
Rot. Bonds2

About 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine

5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 115385586) has the molecular formula C14H20BrClN2S2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
PubChem CID115385586
Molecular FormulaC14H20BrClN2S2
Molecular Weight395.82 g/mol
Exact Mass393.99
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c(Br)c(C(C)(C)C)n1
InChIInChI=1S/C14H20BrClN2S2/c1-5-8-10(20-7-6-19-8)13-17-11(14(2,3)4)9(15)12(16)18-13/h8,10H,5-7H2,1-4H3
InChIKeyGHPADNBJNMXEFD-UHFFFAOYSA-N
XLogP5.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.82
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine (CID 115385586) is 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine is CCC1SCCSC1c1nc(Cl)c(Br)c(C(C)(C)C)n1.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is GHPADNBJNMXEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2S2/c1-5-8-10(20-7-6-19-8)13-17-11(14(2,3)4)9(15)12(16)18-13/h8,10H,5-7H2,1-4H3.
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 395.82 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 115385586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).