6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C17H22N4O4S — CID 46673823

IUPAC6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H22N4O4S/c1-18-14(12-16(22)19(2)17(18)23)13-20-8-10-21(11-9-20)26(24,25)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyJLIKIDLBJXEHMF-UHFFFAOYSA-N
MW378.45 g/mol
LogP-0.41
Rot. Bonds4

About 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 46673823) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID46673823
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H22N4O4S/c1-18-14(12-16(22)19(2)17(18)23)13-20-8-10-21(11-9-20)26(24,25)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyJLIKIDLBJXEHMF-UHFFFAOYSA-N
XLogP-0.41
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 46673823) is 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is JLIKIDLBJXEHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-18-14(12-16(22)19(2)17(18)23)13-20-8-10-21(11-9-20)26(24,25)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 46673823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).