2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine

C12H10ClFN2S — CID 79076016

IUPAC2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1ccccc1CSc1nc(Cl)ncc1F
InChIInChI=1S/C12H10ClFN2S/c1-8-4-2-3-5-9(8)7-17-11-10(14)6-15-12(13)16-11/h2-6H,7H2,1H3
InChIKeyBUHXZIFXLGSQOE-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.87
Rot. Bonds3

About 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine

2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 79076016) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID79076016
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1ccccc1CSc1nc(Cl)ncc1F
InChIInChI=1S/C12H10ClFN2S/c1-8-4-2-3-5-9(8)7-17-11-10(14)6-15-12(13)16-11/h2-6H,7H2,1H3
InChIKeyBUHXZIFXLGSQOE-UHFFFAOYSA-N
XLogP3.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine (CID 79076016) is 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine is Cc1ccccc1CSc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is BUHXZIFXLGSQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c1-8-4-2-3-5-9(8)7-17-11-10(14)6-15-12(13)16-11/h2-6H,7H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine?
2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 268.74 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[(2-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 79076016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).