ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C22H23ClN4O3 — CID 53086644

About ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53086644) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
• PubChem CID: 53086644
• Molecular Formula: C22H23ClN4O3
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.15
• IUPAC Name: ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1nc(NCCC2=CCCCC2)c2c(-c3ccccc3Cl)noc2n1
• InChI: InChI=1S/C22H23ClN4O3/c1-2-29-22(28)20-25-19(24-13-12-14-8-4-3-5-9-14)17-18(27-30-21(17)26-20)15-10-6-7-11-16(15)23/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,24,25,26)
• InChIKey: DYLUUKXNZZEMFK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53086644) is ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCCC2=CCCCC2)c2c(-c3ccccc3Cl)noc2n1.

What is the InChIKey of ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

The InChIKey is DYLUUKXNZZEMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-2-29-22(28)20-25-19(24-13-12-14-8-4-3-5-9-14)17-18(27-30-21(17)26-20)15-10-6-7-11-16(15)23/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,24,25,26).

What are the key properties of ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 426.90 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53086644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).