4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine

C12H10ClFN2S — CID 139914109

IUPAC4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine
SMILESCc1nc(Cl)cc(C(F)Sc2ccccc2)n1
InChIInChI=1S/C12H10ClFN2S/c1-8-15-10(7-11(13)16-8)12(14)17-9-5-3-2-4-6-9/h2-7,12H,1H3
InChIKeyRPSNHBHMZBVFPK-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.20
Rot. Bonds3

About 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine

4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine (PubChem CID 139914109) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine
PubChem CID139914109
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine
SMILESCc1nc(Cl)cc(C(F)Sc2ccccc2)n1
InChIInChI=1S/C12H10ClFN2S/c1-8-15-10(7-11(13)16-8)12(14)17-9-5-3-2-4-6-9/h2-7,12H,1H3
InChIKeyRPSNHBHMZBVFPK-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine?
The IUPAC name of 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine (CID 139914109) is 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine.
What is the SMILES notation for 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine?
The canonical SMILES for 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine is Cc1nc(Cl)cc(C(F)Sc2ccccc2)n1.
What is the InChIKey of 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine?
The InChIKey is RPSNHBHMZBVFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c1-8-15-10(7-11(13)16-8)12(14)17-9-5-3-2-4-6-9/h2-7,12H,1H3.
What are the key properties of 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine?
4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine has a molecular weight of 268.74 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[fluoro(phenylsulfanyl)methyl]-2-methylpyrimidine is sourced from PubChem (CID 139914109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).