ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C24H32N6O3 — CID 46349829

About ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 46349829) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
• PubChem CID: 46349829
• Molecular Formula: C24H32N6O3
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.25
• IUPAC Name: ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2c(C)noc2n1
• InChI: InChI=1S/C24H32N6O3/c1-5-32-24(31)22-26-21(20-18(4)28-33-23(20)27-22)25-9-6-10-29-11-13-30(14-12-29)19-15-16(2)7-8-17(19)3/h7-8,15H,5-6,9-14H2,1-4H3,(H,25,26,27)
• InChIKey: UCSAUONLFLIDJE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 46349829) is ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2c(C)noc2n1.

What is the InChIKey of ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

The InChIKey is UCSAUONLFLIDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-5-32-24(31)22-26-21(20-18(4)28-33-23(20)27-22)25-9-6-10-29-11-13-30(14-12-29)19-15-16(2)7-8-17(19)3/h7-8,15H,5-6,9-14H2,1-4H3,(H,25,26,27).

What are the key properties of ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?

ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46349829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).