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

C13H19ClN2S2 — CID 113299212

IUPAC4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCCSC1c1nc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C13H19ClN2S2/c1-8-11(18-6-5-17-8)12-15-9(13(2,3)4)7-10(14)16-12/h7-8,11H,5-6H2,1-4H3
InChIKeyJYVSFAYCRLZJQQ-UHFFFAOYSA-N
MW302.90 g/mol
LogP4.34
Rot. Bonds1

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

4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 113299212) has the molecular formula C13H19ClN2S2 and a molecular weight of 302.90 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
PubChem CID113299212
Molecular FormulaC13H19ClN2S2
Molecular Weight302.90 g/mol
Exact Mass302.07
IUPAC Name4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCCSC1c1nc(Cl)cc(C(C)(C)C)n1
InChIInChI=1S/C13H19ClN2S2/c1-8-11(18-6-5-17-8)12-15-9(13(2,3)4)7-10(14)16-12/h7-8,11H,5-6H2,1-4H3
InChIKeyJYVSFAYCRLZJQQ-UHFFFAOYSA-N
XLogP4.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.90
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-6-chloro-2-(3-methyl-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-methyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine (CID 113299212) is 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine is CC1SCCSC1c1nc(Cl)cc(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is JYVSFAYCRLZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S2/c1-8-11(18-6-5-17-8)12-15-9(13(2,3)4)7-10(14)16-12/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 302.90 g/mol, XLogP of 4.34, 1 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-methyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 113299212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).