6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine

C22H28N6O6 — CID 3817334

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 3817334) has the molecular formula C22H28N6O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine
• PubChem CID: 3817334
• Molecular Formula: C22H28N6O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.21
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine
• SMILES: CN(CCC1OCCO1)c1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H28N6O6/c1-25(5-4-19-31-10-11-32-19)21-20(28(29)30)22(24-14-23-21)27-8-6-26(7-9-27)13-16-2-3-17-18(12-16)34-15-33-17/h2-3,12,14,19H,4-11,13,15H2,1H3
• InChIKey: FRDOVCSMCUWDKI-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 115.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine (CID 3817334) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine is CN(CCC1OCCO1)c1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-].

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine?

The InChIKey is FRDOVCSMCUWDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O6/c1-25(5-4-19-31-10-11-32-19)21-20(28(29)30)22(24-14-23-21)27-8-6-26(7-9-27)13-16-2-3-17-18(12-16)34-15-33-17/h2-3,12,14,19H,4-11,13,15H2,1H3.

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 472.50 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3817334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).