5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

C17H22N4O5S — CID 7161892

IUPAC5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
InChIInChI=1S/C17H22N4O5S/c1-18-12-15(16(22)19(2)17(18)23)27(24,25)21-10-8-20(9-11-21)13-4-6-14(26-3)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyQEGPMZBPZIFNJF-UHFFFAOYSA-N
MW394.45 g/mol
LogP-0.40
Rot. Bonds4

About 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione

5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 7161892) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
PubChem CID7161892
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
InChIInChI=1S/C17H22N4O5S/c1-18-12-15(16(22)19(2)17(18)23)27(24,25)21-10-8-20(9-11-21)13-4-6-14(26-3)7-5-13/h4-7,12H,8-11H2,1-3H3
InChIKeyQEGPMZBPZIFNJF-UHFFFAOYSA-N
XLogP-0.40
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione (CID 7161892) is 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QEGPMZBPZIFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-18-12-15(16(22)19(2)17(18)23)27(24,25)21-10-8-20(9-11-21)13-4-6-14(26-3)7-5-13/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione?
5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 394.45 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 7161892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).