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

C17H15N3O2S2 — CID 4301953

IUPAC4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine
SMILESCS(=O)(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C17H15N3O2S2/c1-24(21,22)12-14-11-16(23-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3
InChIKeyBLBXXOUTHPFSQJ-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.23
Rot. Bonds5

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

4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine (PubChem CID 4301953) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine
PubChem CID4301953
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine
SMILESCS(=O)(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C17H15N3O2S2/c1-24(21,22)12-14-11-16(23-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3
InChIKeyBLBXXOUTHPFSQJ-UHFFFAOYSA-N
XLogP3.23
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine (CID 4301953) is 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine is CS(=O)(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1.
What is the InChIKey of 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
The InChIKey is BLBXXOUTHPFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-24(21,22)12-14-11-16(23-15-5-3-2-4-6-15)20-17(19-14)13-7-9-18-10-8-13/h2-11H,12H2,1H3.
What are the key properties of 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine?
4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine has a molecular weight of 357.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-6-phenylsulfanyl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 4301953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).