N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

C24H25N7O6 — CID 22536503

About N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (PubChem CID 22536503) has the molecular formula C24H25N7O6 and a molecular weight of 507.51 g/mol. Its IUPAC name is N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
• PubChem CID: 22536503
• Molecular Formula: C24H25N7O6
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.19
• IUPAC Name: N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
• SMILES: COc1ccc(C(=O)NNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H25N7O6/c1-35-18-5-3-17(4-6-18)24(32)28-27-22-21(31(33)34)23(26-14-25-22)30-10-8-29(9-11-30)13-16-2-7-19-20(12-16)37-15-36-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,28,32)(H,25,26,27)
• InChIKey: PDUNGPTUQIMCIU-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 144.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
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 N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?

The IUPAC name of N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (CID 22536503) is N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.

What is the SMILES notation for N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?

The canonical SMILES for N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1.

What is the InChIKey of N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?

The InChIKey is PDUNGPTUQIMCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O6/c1-35-18-5-3-17(4-6-18)24(32)28-27-22-21(31(33)34)23(26-14-25-22)30-10-8-29(9-11-30)13-16-2-7-19-20(12-16)37-15-36-19/h2-7,12,14H,8-11,13,15H2,1H3,(H,28,32)(H,25,26,27).

What are the key properties of N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?

N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide has a molecular weight of 507.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 22536503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).