4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine

C12H11ClN2S — CID 63732712

IUPAC4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine
SMILESCc1cccc(Sc2ncnc(Cl)c2C)c1
InChIInChI=1S/C12H11ClN2S/c1-8-4-3-5-10(6-8)16-12-9(2)11(13)14-7-15-12/h3-7H,1-2H3
InChIKeyIWNXXLSFLMAPTJ-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.90
Rot. Bonds2

About 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine

4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine (PubChem CID 63732712) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine
PubChem CID63732712
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine
SMILESCc1cccc(Sc2ncnc(Cl)c2C)c1
InChIInChI=1S/C12H11ClN2S/c1-8-4-3-5-10(6-8)16-12-9(2)11(13)14-7-15-12/h3-7H,1-2H3
InChIKeyIWNXXLSFLMAPTJ-UHFFFAOYSA-N
XLogP3.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine (CID 63732712) is 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine is Cc1cccc(Sc2ncnc(Cl)c2C)c1.
What is the InChIKey of 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine?
The InChIKey is IWNXXLSFLMAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-8-4-3-5-10(6-8)16-12-9(2)11(13)14-7-15-12/h3-7H,1-2H3.
What are the key properties of 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine?
4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine has a molecular weight of 250.75 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 63732712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).