4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine

C15H17ClN2S — CID 80951032

IUPAC4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine
SMILESCc1ccc(C)c(Sc2cc(Cl)nc(C(C)C)n2)c1
InChIInChI=1S/C15H17ClN2S/c1-9(2)15-17-13(16)8-14(18-15)19-12-7-10(3)5-6-11(12)4/h5-9H,1-4H3
InChIKeyQJNTWJGDYKGEOR-UHFFFAOYSA-N
MW292.84 g/mol
LogP5.02
Rot. Bonds3

About 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine

4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine (PubChem CID 80951032) has the molecular formula C15H17ClN2S and a molecular weight of 292.84 g/mol. Its IUPAC name is 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine
PubChem CID80951032
Molecular FormulaC15H17ClN2S
Molecular Weight292.84 g/mol
Exact Mass292.08
IUPAC Name4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine
SMILESCc1ccc(C)c(Sc2cc(Cl)nc(C(C)C)n2)c1
InChIInChI=1S/C15H17ClN2S/c1-9(2)15-17-13(16)8-14(18-15)19-12-7-10(3)5-6-11(12)4/h5-9H,1-4H3
InChIKeyQJNTWJGDYKGEOR-UHFFFAOYSA-N
XLogP5.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine (CID 80951032) is 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine is Cc1ccc(C)c(Sc2cc(Cl)nc(C(C)C)n2)c1.
What is the InChIKey of 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine?
The InChIKey is QJNTWJGDYKGEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c1-9(2)15-17-13(16)8-14(18-15)19-12-7-10(3)5-6-11(12)4/h5-9H,1-4H3.
What are the key properties of 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine?
4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine has a molecular weight of 292.84 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,5-dimethylphenyl)sulfanyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 80951032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).