tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate

C23H29Cl3N6O3 — CID 87459684

About tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate (PubChem CID 87459684) has the molecular formula C23H29Cl3N6O3 and a molecular weight of 543.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate
• PubChem CID: 87459684
• Molecular Formula: C23H29Cl3N6O3
• Molecular Weight: 543.88 g/mol
• Exact Mass: 542.14
• IUPAC Name: tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCNN(Cl)c2ncncc2C(=O)Nc2c(Cl)cccc2Cl)CC1
• InChI: InChI=1S/C23H29Cl3N6O3/c1-23(2,3)35-22(34)31-11-8-15(9-12-31)7-10-29-32(26)20-16(13-27-14-28-20)21(33)30-19-17(24)5-4-6-18(19)25/h4-6,13-15,29H,7-12H2,1-3H3,(H,30,33)
• InChIKey: YBCXYLNVNMTWRS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate (CID 87459684) is tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCNN(Cl)c2ncncc2C(=O)Nc2c(Cl)cccc2Cl)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate?

The InChIKey is YBCXYLNVNMTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl3N6O3/c1-23(2,3)35-22(34)31-11-8-15(9-12-31)7-10-29-32(26)20-16(13-27-14-28-20)21(33)30-19-17(24)5-4-6-18(19)25/h4-6,13-15,29H,7-12H2,1-3H3,(H,30,33).

What are the key properties of tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate has a molecular weight of 543.88 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-chloro-2-[5-[(2,6-dichlorophenyl)carbamoyl]pyrimidin-4-yl]hydrazinyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87459684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).