N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide

C23H22FN5O3 — CID 53107968

About N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide (PubChem CID 53107968) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
• PubChem CID: 53107968
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
• SMILES: Cc1nc(OCC(=O)NCc2ccc(N(C)C)cc2)c2c(-c3cccc(F)c3)noc2n1
• InChI: InChI=1S/C23H22FN5O3/c1-14-26-22(20-21(28-32-23(20)27-14)16-5-4-6-17(24)11-16)31-13-19(30)25-12-15-7-9-18(10-8-15)29(2)3/h4-11H,12-13H2,1-3H3,(H,25,30)
• InChIKey: ZKJINITZEKIBDL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide (CID 53107968) is N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide is Cc1nc(OCC(=O)NCc2ccc(N(C)C)cc2)c2c(-c3cccc(F)c3)noc2n1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?

The InChIKey is ZKJINITZEKIBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-14-26-22(20-21(28-32-23(20)27-14)16-5-4-6-17(24)11-16)31-13-19(30)25-12-15-7-9-18(10-8-15)29(2)3/h4-11H,12-13H2,1-3H3,(H,25,30).

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide?

N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide has a molecular weight of 435.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide is sourced from PubChem (CID 53107968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).