4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine

C9H13ClN2S — CID 63728714

IUPAC4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine
SMILESCCCSc1nc(C)nc(Cl)c1C
InChIInChI=1S/C9H13ClN2S/c1-4-5-13-9-6(2)8(10)11-7(3)12-9/h4-5H2,1-3H3
InChIKeyVFOPJCLHALZRAK-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.25
Rot. Bonds3

About 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine

4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine (PubChem CID 63728714) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine
PubChem CID63728714
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine
SMILESCCCSc1nc(C)nc(Cl)c1C
InChIInChI=1S/C9H13ClN2S/c1-4-5-13-9-6(2)8(10)11-7(3)12-9/h4-5H2,1-3H3
InChIKeyVFOPJCLHALZRAK-UHFFFAOYSA-N
XLogP3.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine?
The IUPAC name of 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine (CID 63728714) is 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine is CCCSc1nc(C)nc(Cl)c1C.
What is the InChIKey of 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine?
The InChIKey is VFOPJCLHALZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-4-5-13-9-6(2)8(10)11-7(3)12-9/h4-5H2,1-3H3.
What are the key properties of 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine?
4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine has a molecular weight of 216.74 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-6-propylsulfanylpyrimidine is sourced from PubChem (CID 63728714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).