4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine

C17H14ClN3S — CID 2725999

IUPAC4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine
SMILESCc1nc(-c2ccccn2)nc(SCc2ccccc2)c1Cl
InChIInChI=1S/C17H14ClN3S/c1-12-15(18)17(22-11-13-7-3-2-4-8-13)21-16(20-12)14-9-5-6-10-19-14/h2-10H,11H2,1H3
InChIKeyMAVZBFPQRABQFH-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.79
Rot. Bonds4

About 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine

4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine (PubChem CID 2725999) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine
PubChem CID2725999
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine
SMILESCc1nc(-c2ccccn2)nc(SCc2ccccc2)c1Cl
InChIInChI=1S/C17H14ClN3S/c1-12-15(18)17(22-11-13-7-3-2-4-8-13)21-16(20-12)14-9-5-6-10-19-14/h2-10H,11H2,1H3
InChIKeyMAVZBFPQRABQFH-UHFFFAOYSA-N
XLogP4.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine?
The IUPAC name of 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine (CID 2725999) is 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine is Cc1nc(-c2ccccn2)nc(SCc2ccccc2)c1Cl.
What is the InChIKey of 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine?
The InChIKey is MAVZBFPQRABQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c1-12-15(18)17(22-11-13-7-3-2-4-8-13)21-16(20-12)14-9-5-6-10-19-14/h2-10H,11H2,1H3.
What are the key properties of 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine?
4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine has a molecular weight of 327.84 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-5-chloro-6-methyl-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 2725999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).