2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine

C15H17ClN2S — CID 80951331

IUPAC2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine
SMILESCc1ccc(Sc2cc(Cl)nc(C(C)(C)C)n2)cc1
InChIInChI=1S/C15H17ClN2S/c1-10-5-7-11(8-6-10)19-13-9-12(16)17-14(18-13)15(2,3)4/h5-9H,1-4H3
InChIKeyVXDXVVDIQMCGAD-UHFFFAOYSA-N
MW292.84 g/mol
LogP4.89
Rot. Bonds2

About 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine

2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine (PubChem CID 80951331) has the molecular formula C15H17ClN2S and a molecular weight of 292.84 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine
PubChem CID80951331
Molecular FormulaC15H17ClN2S
Molecular Weight292.84 g/mol
Exact Mass292.08
IUPAC Name2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine
SMILESCc1ccc(Sc2cc(Cl)nc(C(C)(C)C)n2)cc1
InChIInChI=1S/C15H17ClN2S/c1-10-5-7-11(8-6-10)19-13-9-12(16)17-14(18-13)15(2,3)4/h5-9H,1-4H3
InChIKeyVXDXVVDIQMCGAD-UHFFFAOYSA-N
XLogP4.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.84
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine (CID 80951331) is 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine is Cc1ccc(Sc2cc(Cl)nc(C(C)(C)C)n2)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine?
The InChIKey is VXDXVVDIQMCGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c1-10-5-7-11(8-6-10)19-13-9-12(16)17-14(18-13)15(2,3)4/h5-9H,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine?
2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine has a molecular weight of 292.84 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 80951331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).