tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H32N6O5 — CID 175112802

About tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175112802) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175112802
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1cc([N+](=O)[O-])cc(C)c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C27H32N6O5/c1-17-14-20(33(35)36)15-18(2)23(17)37-24-21(9-6-11-28-24)22-10-12-29-25(31-22)30-19-8-7-13-32(16-19)26(34)38-27(3,4)5/h6,9-12,14-15,19H,7-8,13,16H2,1-5H3,(H,29,30,31)
• InChIKey: UXARQKFJOVPGNF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 132.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175112802) is tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1cc([N+](=O)[O-])cc(C)c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is UXARQKFJOVPGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-17-14-20(33(35)36)15-18(2)23(17)37-24-21(9-6-11-28-24)22-10-12-29-25(31-22)30-19-8-7-13-32(16-19)26(34)38-27(3,4)5/h6,9-12,14-15,19H,7-8,13,16H2,1-5H3,(H,29,30,31).

What are the key properties of tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-(2,6-dimethyl-4-nitrophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175112802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).