4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine

C17H15N3OS — CID 3715295

IUPAC4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine
SMILESCOc1cnc(-c2ccccn2)nc1SCc1ccccc1
InChIInChI=1S/C17H15N3OS/c1-21-15-11-19-16(14-9-5-6-10-18-14)20-17(15)22-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyGXMYUHGWVSRQNV-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.84
Rot. Bonds5

About 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine

4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine (PubChem CID 3715295) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine
PubChem CID3715295
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine
SMILESCOc1cnc(-c2ccccn2)nc1SCc1ccccc1
InChIInChI=1S/C17H15N3OS/c1-21-15-11-19-16(14-9-5-6-10-18-14)20-17(15)22-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyGXMYUHGWVSRQNV-UHFFFAOYSA-N
XLogP3.84
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine?
The IUPAC name of 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine (CID 3715295) is 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine is COc1cnc(-c2ccccn2)nc1SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine?
The InChIKey is GXMYUHGWVSRQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-21-15-11-19-16(14-9-5-6-10-18-14)20-17(15)22-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3.
What are the key properties of 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine?
4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine has a molecular weight of 309.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-5-methoxy-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 3715295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).