5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione

C17H22N4O4S — CID 4071560

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1C
InChIInChI=1S/C17H22N4O4S/c1-11-5-4-6-14(12(11)2)20-7-9-21(10-8-20)26(24,25)15-13(3)18-17(23)19-16(15)22/h4-6H,7-10H2,1-3H3,(H2,18,19,22,23)
InChIKeyWNZPIUJYORZCDS-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.50
Rot. Bonds3

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 4071560) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID4071560
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1C
InChIInChI=1S/C17H22N4O4S/c1-11-5-4-6-14(12(11)2)20-7-9-21(10-8-20)26(24,25)15-13(3)18-17(23)19-16(15)22/h4-6H,7-10H2,1-3H3,(H2,18,19,22,23)
InChIKeyWNZPIUJYORZCDS-UHFFFAOYSA-N
XLogP0.50
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 4071560) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1cccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is WNZPIUJYORZCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11-5-4-6-14(12(11)2)20-7-9-21(10-8-20)26(24,25)15-13(3)18-17(23)19-16(15)22/h4-6H,7-10H2,1-3H3,(H2,18,19,22,23).
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4071560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).