tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C21H26Cl2N6O3 — CID 25118601

About tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 25118601) has the molecular formula C21H26Cl2N6O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
• PubChem CID: 25118601
• Molecular Formula: C21H26Cl2N6O3
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.14
• IUPAC Name: tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4c(Cl)ccnc4Cl)ncnc32)CC1
• InChI: InChI=1S/C21H26Cl2N6O3/c1-21(2,3)32-20(30)28-8-5-13(6-9-28)29-10-11-31-16-18(25-12-26-19(16)29)27-15-14(22)4-7-24-17(15)23/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,25,26,27)
• InChIKey: UBHCTWFUGYZOBA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 25118601) is tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4c(Cl)ccnc4Cl)ncnc32)CC1.

What is the InChIKey of tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?

The InChIKey is UBHCTWFUGYZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O3/c1-21(2,3)32-20(30)28-8-5-13(6-9-28)29-10-11-31-16-18(25-12-26-19(16)29)27-15-14(22)4-7-24-17(15)23/h4,7,12-13H,5-6,8-11H2,1-3H3,(H,25,26,27).

What are the key properties of tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 481.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(2,4-dichloro-3-pyridinyl)amino]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25118601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).