tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

C19H26ClN5O5 — CID 87631824

About tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 87631824) has the molecular formula C19H26ClN5O5 and a molecular weight of 439.90 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 87631824
• Molecular Formula: C19H26ClN5O5
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.16
• IUPAC Name: tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(C3=CCOCC3)c2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H26ClN5O5/c1-19(2,3)30-18(26)24-8-4-13(5-9-24)21-16-15(25(27)28)14(22-17(20)23-16)12-6-10-29-11-7-12/h6,13H,4-5,7-11H2,1-3H3,(H,21,22,23)
• InChIKey: URFVNGGCZCFTDR-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 119.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 87631824) is tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(C3=CCOCC3)c2[N+](=O)[O-])CC1.

What is the InChIKey of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is URFVNGGCZCFTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O5/c1-19(2,3)30-18(26)24-8-4-13(5-9-24)21-16-15(25(27)28)14(22-17(20)23-16)12-6-10-29-11-7-12/h6,13H,4-5,7-11H2,1-3H3,(H,21,22,23).

What are the key properties of tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87631824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).