5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C18H20N4O6 — CID 100816951

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

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 100816951) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
• PubChem CID: 100816951
• Molecular Formula: C18H20N4O6
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.14
• IUPAC Name: 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C18H20N4O6/c23-16-12(15(17(24)25)19-18(26)20-16)9-22-5-3-21(4-6-22)8-11-1-2-13-14(7-11)28-10-27-13/h1-2,7H,3-6,8-10H2,(H,24,25)(H2,19,20,23,26)
• InChIKey: QVQJXBDPFONOED-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 127.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 100816951) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

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

The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is QVQJXBDPFONOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c23-16-12(15(17(24)25)19-18(26)20-16)9-22-5-3-21(4-6-22)8-11-1-2-13-14(7-11)28-10-27-13/h1-2,7H,3-6,8-10H2,(H,24,25)(H2,19,20,23,26).

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

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 388.38 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 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]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 100816951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).