Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

C₁₁H₁₃Cl₂N₃O₃ — CID 142478107

About Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (PubChem CID 142478107) has the molecular formula C₁₁H₁₃Cl₂N₃O₃ and a molecular weight of 306.15 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
• PubChem CID: 142478107
• Molecular Formula: C₁₁H₁₃Cl₂N₃O₃
• Molecular Weight: 306.15 g/mol
• Exact Mass: 305.03
• IUPAC Name: tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOc2c(Cl)nc(Cl)nc21
• InChI: InChI=1S/C11H13Cl2N3O3/c1-11(2,3)19-10(17)16-4-5-18-6-7(12)14-9(13)15-8(6)16/h4-5H2,1-3H3
• InChIKey: XJXSNNKIWWKUGX-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.15
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?

The IUPAC name of Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (CID 142478107) is tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.

What is the SMILES notation for Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?

The canonical SMILES for Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(Cl)nc(Cl)nc21.

What is the InChIKey of Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?

The InChIKey is XJXSNNKIWWKUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O3/c1-11(2,3)19-10(17)16-4-5-18-6-7(12)14-9(13)15-8(6)16/h4-5H2,1-3H3.

What are the key properties of Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?

Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate has a molecular weight of 306.15 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 142478107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142478107 — identifiers, structure, computed properties (public domain)

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