ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C21H28N4O3 — CID 46340180

About ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46340180) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
• PubChem CID: 46340180
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1noc2ncnc(NC(C)CC34CC5CC(CC(C5)C3)C4)c12
• InChI: InChI=1S/C21H28N4O3/c1-3-27-20(26)17-16-18(22-11-23-19(16)28-25-17)24-12(2)7-21-8-13-4-14(9-21)6-15(5-13)10-21/h11-15H,3-10H2,1-2H3,(H,22,23,24)
• InChIKey: WDPOKZIJQRRTRD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46340180) is ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(NC(C)CC34CC5CC(CC(C5)C3)C4)c12.

What is the InChIKey of ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?

The InChIKey is WDPOKZIJQRRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-27-20(26)17-16-18(22-11-23-19(16)28-25-17)24-12(2)7-21-8-13-4-14(9-21)6-15(5-13)10-21/h11-15H,3-10H2,1-2H3,(H,22,23,24).

What are the key properties of ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?

ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46340180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).