5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine

C18H16ClN3S — CID 58279829

IUPAC5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine
SMILESCc1nc(-c2ccccn2)nc(SCCc2ccccc2)c1Cl
InChIInChI=1S/C18H16ClN3S/c1-13-16(19)18(23-12-10-14-7-3-2-4-8-14)22-17(21-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3
InChIKeyMYCTYVPWNJZLME-UHFFFAOYSA-N
MW341.87 g/mol
LogP4.84
Rot. Bonds5

About 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine

5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine (PubChem CID 58279829) has the molecular formula C18H16ClN3S and a molecular weight of 341.87 g/mol. Its IUPAC name is 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine
PubChem CID58279829
Molecular FormulaC18H16ClN3S
Molecular Weight341.87 g/mol
Exact Mass341.08
IUPAC Name5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine
SMILESCc1nc(-c2ccccn2)nc(SCCc2ccccc2)c1Cl
InChIInChI=1S/C18H16ClN3S/c1-13-16(19)18(23-12-10-14-7-3-2-4-8-14)22-17(21-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3
InChIKeyMYCTYVPWNJZLME-UHFFFAOYSA-N
XLogP4.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine?
The IUPAC name of 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine (CID 58279829) is 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine is Cc1nc(-c2ccccn2)nc(SCCc2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine?
The InChIKey is MYCTYVPWNJZLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3S/c1-13-16(19)18(23-12-10-14-7-3-2-4-8-14)22-17(21-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3.
What are the key properties of 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine?
5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine has a molecular weight of 341.87 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-6-(2-phenylethylsulfanyl)-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 58279829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).