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

C16H19ClN4O4S — CID 3241849

IUPAC5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H19ClN4O4S/c1-10-3-4-12(17)9-13(10)20-5-7-21(8-6-20)26(24,25)14-11(2)18-16(23)19-15(14)22/h3-4,9H,5-8H2,1-2H3,(H2,18,19,22,23)
InChIKeyKXQMKHZXFUPISW-UHFFFAOYSA-N
MW398.87 g/mol
LogP0.84
Rot. Bonds3

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

5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 3241849) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID3241849
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C16H19ClN4O4S/c1-10-3-4-12(17)9-13(10)20-5-7-21(8-6-20)26(24,25)14-11(2)18-16(23)19-15(14)22/h3-4,9H,5-8H2,1-2H3,(H2,18,19,22,23)
InChIKeyKXQMKHZXFUPISW-UHFFFAOYSA-N
XLogP0.84
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 3241849) is 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is KXQMKHZXFUPISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-10-3-4-12(17)9-13(10)20-5-7-21(8-6-20)26(24,25)14-11(2)18-16(23)19-15(14)22/h3-4,9H,5-8H2,1-2H3,(H2,18,19,22,23).
What are the key properties of 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 398.87 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3241849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).