N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide

C22H22N8O5 — CID 22536718

About N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide

N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide (PubChem CID 22536718) has the molecular formula C22H22N8O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
• PubChem CID: 22536718
• Molecular Formula: C22H22N8O5
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.17
• IUPAC Name: N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1ccccn1
• InChI: InChI=1S/C22H22N8O5/c31-22(16-3-1-2-6-23-16)27-26-20-19(30(32)33)21(25-13-24-20)29-9-7-28(8-10-29)12-15-4-5-17-18(11-15)35-14-34-17/h1-6,11,13H,7-10,12,14H2,(H,27,31)(H,24,25,26)
• InChIKey: KCAFECSBPAVYAB-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 147.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	1.59
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]pyridine-2-carbohydrazide?

The IUPAC name of N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide (CID 22536718) is N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?

The canonical SMILES for N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide is O=C(NNc1ncnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[N+](=O)[O-])c1ccccn1.

What is the InChIKey of N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?

The InChIKey is KCAFECSBPAVYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O5/c31-22(16-3-1-2-6-23-16)27-26-20-19(30(32)33)21(25-13-24-20)29-9-7-28(8-10-29)12-15-4-5-17-18(11-15)35-14-34-17/h1-6,11,13H,7-10,12,14H2,(H,27,31)(H,24,25,26).

What are the key properties of N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?

N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide has a molecular weight of 478.47 g/mol, XLogP of 1.59, 7 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]pyridine-2-carbohydrazide is sourced from PubChem (CID 22536718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).