4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine

C11H17ClN2S — CID 63728560

IUPAC4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1SC(C)(C)C
InChIInChI=1S/C11H17ClN2S/c1-7(2)8-9(12)13-6-14-10(8)15-11(3,4)5/h6-7H,1-5H3
InChIKeyFEEXKNBGDRZKGB-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.14
Rot. Bonds2

About 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine

4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine (PubChem CID 63728560) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine
PubChem CID63728560
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1SC(C)(C)C
InChIInChI=1S/C11H17ClN2S/c1-7(2)8-9(12)13-6-14-10(8)15-11(3,4)5/h6-7H,1-5H3
InChIKeyFEEXKNBGDRZKGB-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
The IUPAC name of 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine (CID 63728560) is 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine is CC(C)c1c(Cl)ncnc1SC(C)(C)C.
What is the InChIKey of 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
The InChIKey is FEEXKNBGDRZKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-7(2)8-9(12)13-6-14-10(8)15-11(3,4)5/h6-7H,1-5H3.
What are the key properties of 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine?
4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine has a molecular weight of 244.79 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-6-chloro-5-propan-2-ylpyrimidine is sourced from PubChem (CID 63728560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).