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

C14H21ClN2S2 — CID 113299211

IUPAC4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C14H21ClN2S2/c1-5-9-12(19-7-6-18-9)13-16-10(14(2,3)4)8-11(15)17-13/h8-9,12H,5-7H2,1-4H3
InChIKeyAXPHWXGZONWXBL-UHFFFAOYSA-N
MW316.92 g/mol
LogP4.73
Rot. Bonds2

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

4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 113299211) has the molecular formula C14H21ClN2S2 and a molecular weight of 316.92 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
PubChem CID113299211
Molecular FormulaC14H21ClN2S2
Molecular Weight316.92 g/mol
Exact Mass316.08
IUPAC Name4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C14H21ClN2S2/c1-5-9-12(19-7-6-18-9)13-16-10(14(2,3)4)8-11(15)17-13/h8-9,12H,5-7H2,1-4H3
InChIKeyAXPHWXGZONWXBL-UHFFFAOYSA-N
XLogP4.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine (CID 113299211) is 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine is CCC1SCCSC1c1nc(Cl)cc(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is AXPHWXGZONWXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S2/c1-5-9-12(19-7-6-18-9)13-16-10(14(2,3)4)8-11(15)17-13/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 316.92 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 113299211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).