4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine

C24H20N2O2S2 — CID 5221852

IUPAC4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine
SMILESCc1ccc(Sc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20N2O2S2/c1-17-8-12-20(13-9-17)29-24-22(30(27,28)21-14-10-18(2)11-15-21)16-25-23(26-24)19-6-4-3-5-7-19/h3-16H,1-2H3
InChIKeyAXSVOVWVUFSSNV-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.74
Rot. Bonds5

About 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine

4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine (PubChem CID 5221852) has the molecular formula C24H20N2O2S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine
PubChem CID5221852
Molecular FormulaC24H20N2O2S2
Molecular Weight432.57 g/mol
Exact Mass432.10
IUPAC Name4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine
SMILESCc1ccc(Sc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20N2O2S2/c1-17-8-12-20(13-9-17)29-24-22(30(27,28)21-14-10-18(2)11-15-21)16-25-23(26-24)19-6-4-3-5-7-19/h3-16H,1-2H3
InChIKeyAXSVOVWVUFSSNV-UHFFFAOYSA-N
XLogP5.74
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine (CID 5221852) is 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine is Cc1ccc(Sc2nc(-c3ccccc3)ncc2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine?
The InChIKey is AXSVOVWVUFSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S2/c1-17-8-12-20(13-9-17)29-24-22(30(27,28)21-14-10-18(2)11-15-21)16-25-23(26-24)19-6-4-3-5-7-19/h3-16H,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine?
4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine has a molecular weight of 432.57 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidine is sourced from PubChem (CID 5221852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).