[4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C27H32N6O3S — CID 3869055

About [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 3869055) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 3869055
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• SMILES: COc1cc(C=NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C27H32N6O3S/c1-35-22-17-20(10-11-21(22)36-26(34)23-9-8-16-37-23)19-28-31-24-18-25(32-12-4-2-5-13-32)30-27(29-24)33-14-6-3-7-15-33/h8-11,16-19H,2-7,12-15H2,1H3,(H,29,30,31)
• InChIKey: WHAKKCNVXHNXHU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 92.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 3869055) is [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

What is the SMILES notation for [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The canonical SMILES for [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1cccs1.

What is the InChIKey of [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The InChIKey is WHAKKCNVXHNXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-35-22-17-20(10-11-21(22)36-26(34)23-9-8-16-37-23)19-28-31-24-18-25(32-12-4-2-5-13-32)30-27(29-24)33-14-6-3-7-15-33/h8-11,16-19H,2-7,12-15H2,1H3,(H,29,30,31).

What are the key properties of [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?

[4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 520.66 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3869055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).