1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C20H27N7O2 — CID 111845689

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111845689) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
• PubChem CID: 111845689
• Molecular Formula: C20H27N7O2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.22
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
• SMILES: C/N=C(\NCCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N7O2/c1-21-19(25-14-16-3-4-17-18(13-16)29-15-28-17)22-7-8-26-9-11-27(12-10-26)20-23-5-2-6-24-20/h2-6,13H,7-12,14-15H2,1H3,(H2,21,22,25)
• InChIKey: NPPKFXNLZKROMG-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 111845689) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is C/N=C(\NCCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

The InChIKey is NPPKFXNLZKROMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-21-19(25-14-16-3-4-17-18(13-16)29-15-28-17)22-7-8-26-9-11-27(12-10-26)20-23-5-2-6-24-20/h2-6,13H,7-12,14-15H2,1H3,(H2,21,22,25).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 397.48 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111845689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).