5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione

C22H22N2O5S — CID 56726039

IUPAC5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)c2cn(CC3CCCO3)c(=O)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-16-9-11-19(12-10-16)30(27,28)20-15-23(14-18-8-5-13-29-18)22(26)24(21(20)25)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18H,5,8,13-14H2,1H3
InChIKeyRZZBAGMZPGXLRS-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.32
Rot. Bonds5

About 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione

5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione (PubChem CID 56726039) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione
PubChem CID56726039
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)c2cn(CC3CCCO3)c(=O)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-16-9-11-19(12-10-16)30(27,28)20-15-23(14-18-8-5-13-29-18)22(26)24(21(20)25)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18H,5,8,13-14H2,1H3
InChIKeyRZZBAGMZPGXLRS-UHFFFAOYSA-N
XLogP2.32
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione (CID 56726039) is 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)c2cn(CC3CCCO3)c(=O)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione?
The InChIKey is RZZBAGMZPGXLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-16-9-11-19(12-10-16)30(27,28)20-15-23(14-18-8-5-13-29-18)22(26)24(21(20)25)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,18H,5,8,13-14H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione?
5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione has a molecular weight of 426.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-1-(oxolan-2-ylmethyl)-3-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 56726039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).