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

C17H20N4O6S — CID 1263753

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

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 1263753) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 1263753
• Molecular Formula: C17H20N4O6S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.11
• IUPAC Name: 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C17H20N4O6S/c1-11-15(16(22)19-17(23)18-11)28(24,25)21-6-4-20(5-7-21)9-12-2-3-13-14(8-12)27-10-26-13/h2-3,8H,4-7,9-10H2,1H3,(H2,18,19,22,23)
• InChIKey: POVSXAAVUPZGFH-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 1263753) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is POVSXAAVUPZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-11-15(16(22)19-17(23)18-11)28(24,25)21-6-4-20(5-7-21)9-12-2-3-13-14(8-12)27-10-26-13/h2-3,8H,4-7,9-10H2,1H3,(H2,18,19,22,23).

What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 408.44 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 1263753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).