1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide

C29H29ClN8O3 — CID 22488475

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide (PubChem CID 22488475) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
• PubChem CID: 22488475
• Molecular Formula: C29H29ClN8O3
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.21
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
• SMILES: O=C(NNC1CC1c1ccccc1)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29ClN8O3/c30-26-14-27(33-29(32-26)38-9-8-31-17-38)37-11-10-36(15-19-6-7-24-25(12-19)41-18-40-24)23(16-37)28(39)35-34-22-13-21(22)20-4-2-1-3-5-20/h1-9,12,14,17,21-23,34H,10-11,13,15-16,18H2,(H,35,39)
• InChIKey: NDHIHLRTCSIVNW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide (CID 22488475) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide is O=C(NNC1CC1c1ccccc1)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide?

The InChIKey is NDHIHLRTCSIVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c30-26-14-27(33-29(32-26)38-9-8-31-17-38)37-11-10-36(15-19-6-7-24-25(12-19)41-18-40-24)23(16-37)28(39)35-34-22-13-21(22)20-4-2-1-3-5-20/h1-9,12,14,17,21-23,34H,10-11,13,15-16,18H2,(H,35,39).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide?

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide has a molecular weight of 573.06 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide is sourced from PubChem (CID 22488475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).