5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine

C21H16N4O2S — CID 4575604

IUPAC5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccn3)nc2-c2cccnc2)cc1
InChIInChI=1S/C21H16N4O2S/c1-15-7-9-17(10-8-15)28(26,27)19-14-24-21(18-6-2-3-12-23-18)25-20(19)16-5-4-11-22-13-16/h2-14H,1H3
InChIKeyXOGFUEOIZRIEJU-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.74
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine

5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine (PubChem CID 4575604) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine
PubChem CID4575604
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine
SMILESCc1ccc(S(=O)(=O)c2cnc(-c3ccccn3)nc2-c2cccnc2)cc1
InChIInChI=1S/C21H16N4O2S/c1-15-7-9-17(10-8-15)28(26,27)19-14-24-21(18-6-2-3-12-23-18)25-20(19)16-5-4-11-22-13-16/h2-14H,1H3
InChIKeyXOGFUEOIZRIEJU-UHFFFAOYSA-N
XLogP3.74
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine (CID 4575604) is 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine is Cc1ccc(S(=O)(=O)c2cnc(-c3ccccn3)nc2-c2cccnc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine?
The InChIKey is XOGFUEOIZRIEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-15-7-9-17(10-8-15)28(26,27)19-14-24-21(18-6-2-3-12-23-18)25-20(19)16-5-4-11-22-13-16/h2-14H,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine?
5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine has a molecular weight of 388.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-2-pyridin-2-yl-4-pyridin-3-ylpyrimidine is sourced from PubChem (CID 4575604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).