1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione

C19H26N2O5S — CID 58218343

IUPAC1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCc1ccccc1S(=O)(=O)CC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H26N2O5S/c1-15-7-4-5-8-16(15)27(24,25)13-19(2,3)10-6-12-26-14-21-11-9-17(22)20-18(21)23/h4-5,7-9,11H,6,10,12-14H2,1-3H3,(H,20,22,23)
InChIKeyJLEWBDXXFFFBOK-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.10
Rot. Bonds9

About 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione

1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione (PubChem CID 58218343) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione
PubChem CID58218343
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione
SMILESCc1ccccc1S(=O)(=O)CC(C)(C)CCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H26N2O5S/c1-15-7-4-5-8-16(15)27(24,25)13-19(2,3)10-6-12-26-14-21-11-9-17(22)20-18(21)23/h4-5,7-9,11H,6,10,12-14H2,1-3H3,(H,20,22,23)
InChIKeyJLEWBDXXFFFBOK-UHFFFAOYSA-N
XLogP2.10
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione (CID 58218343) is 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione is Cc1ccccc1S(=O)(=O)CC(C)(C)CCCOCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is JLEWBDXXFFFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-15-7-4-5-8-16(15)27(24,25)13-19(2,3)10-6-12-26-14-21-11-9-17(22)20-18(21)23/h4-5,7-9,11H,6,10,12-14H2,1-3H3,(H,20,22,23).
What are the key properties of 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione?
1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 394.49 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4-dimethyl-5-(2-methylphenyl)sulfonylpentoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).