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

C17H22N4O4S — CID 4071726

IUPAC6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
SMILESCc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2C)cc1
InChIInChI=1S/C17H22N4O4S/c1-11-4-6-14(7-5-11)21-9-8-20(10-12(21)2)26(24,25)15-13(3)18-17(23)19-16(15)22/h4-7,12H,8-10H2,1-3H3,(H2,18,19,22,23)
InChIKeyURFLYIQKQJNFKX-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.58
Rot. Bonds3

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

6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione (PubChem CID 4071726) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
PubChem CID4071726
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
SMILESCc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2C)cc1
InChIInChI=1S/C17H22N4O4S/c1-11-4-6-14(7-5-11)21-9-8-20(10-12(21)2)26(24,25)15-13(3)18-17(23)19-16(15)22/h4-7,12H,8-10H2,1-3H3,(H2,18,19,22,23)
InChIKeyURFLYIQKQJNFKX-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione (CID 4071726) is 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione is Cc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2C)cc1.
What is the InChIKey of 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
The InChIKey is URFLYIQKQJNFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-11-4-6-14(7-5-11)21-9-8-20(10-12(21)2)26(24,25)15-13(3)18-17(23)19-16(15)22/h4-7,12H,8-10H2,1-3H3,(H2,18,19,22,23).
What are the key properties of 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione has a molecular weight of 378.45 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4071726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).