2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate

C21H22N2O6S2 — CID 10647744

IUPAC2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCn2c(Sc3ccccc3)c(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H22N2O6S2/c1-15-8-10-18(11-9-15)31(26,27)29-13-12-28-14-23-20(16(2)19(24)22-21(23)25)30-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,22,24,25)
InChIKeyNUFLUBWKTICOEM-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.68
Rot. Bonds9

About 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate

2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 10647744) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate
PubChem CID10647744
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCn2c(Sc3ccccc3)c(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H22N2O6S2/c1-15-8-10-18(11-9-15)31(26,27)29-13-12-28-14-23-20(16(2)19(24)22-21(23)25)30-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,22,24,25)
InChIKeyNUFLUBWKTICOEM-UHFFFAOYSA-N
XLogP2.68
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate (CID 10647744) is 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCn2c(Sc3ccccc3)c(C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is NUFLUBWKTICOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-15-8-10-18(11-9-15)31(26,27)29-13-12-28-14-23-20(16(2)19(24)22-21(23)25)30-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,22,24,25).
What are the key properties of 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate?
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 462.55 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10647744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).