6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine

C23H25N7O4 — CID 3561814

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine (PubChem CID 3561814) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
• PubChem CID: 3561814
• Molecular Formula: C23H25N7O4
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.20
• IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
• SMILES: O=[N+]([O-])c1c(NCCc2ccccn2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C23H25N7O4/c31-30(32)21-22(25-8-6-18-3-1-2-7-24-18)26-15-27-23(21)29-11-9-28(10-12-29)14-17-4-5-19-20(13-17)34-16-33-19/h1-5,7,13,15H,6,8-12,14,16H2,(H,25,26,27)
• InChIKey: LWINEMKWGNXMMW-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 118.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine?

The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine (CID 3561814) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine?

The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCc2ccccn2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine?

The InChIKey is LWINEMKWGNXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c31-30(32)21-22(25-8-6-18-3-1-2-7-24-18)26-15-27-23(21)29-11-9-28(10-12-29)14-17-4-5-19-20(13-17)34-16-33-19/h1-5,7,13,15H,6,8-12,14,16H2,(H,25,26,27).

What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine?

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine has a molecular weight of 463.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 3561814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).