4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine

C17H15N3OS2 — CID 4601256

IUPAC4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine
SMILESCS(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C17H15N3OS2/c1-23(21)12-14-11-16(22-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3
InChIKeyFLAFXFGQLSNSKQ-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.57
Rot. Bonds5

About 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine

4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine (PubChem CID 4601256) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine
PubChem CID4601256
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine
SMILESCS(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C17H15N3OS2/c1-23(21)12-14-11-16(22-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3
InChIKeyFLAFXFGQLSNSKQ-UHFFFAOYSA-N
XLogP3.57
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine (CID 4601256) is 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine is CS(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1.
What is the InChIKey of 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
The InChIKey is FLAFXFGQLSNSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-23(21)12-14-11-16(22-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3.
What are the key properties of 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine has a molecular weight of 341.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfinylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 4601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).