[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate

C24H22N4O3 — CID 90891540

About [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate

[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate (PubChem CID 90891540) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate.

Molecular Properties

• Compound Name: [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate
• PubChem CID: 90891540
• Molecular Formula: C24H22N4O3
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.17
• IUPAC Name: [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate
• SMILES: CCC(=O)Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12
• InChI: InChI=1S/C24H22N4O3/c1-4-22(29)31-21-7-5-6-19-23(21)24(27-14-26-19)28-17-9-11-20(15(2)12-17)30-18-10-8-16(3)25-13-18/h5-14H,4H2,1-3H3,(H,26,27,28)
• InChIKey: DYVPHVXATSIOSA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate?

The IUPAC name of [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate (CID 90891540) is [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate.

What is the SMILES notation for [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate?

The canonical SMILES for [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate is CCC(=O)Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12.

What is the InChIKey of [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate?

The InChIKey is DYVPHVXATSIOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-4-22(29)31-21-7-5-6-19-23(21)24(27-14-26-19)28-17-9-11-20(15(2)12-17)30-18-10-8-16(3)25-13-18/h5-14H,4H2,1-3H3,(H,26,27,28).

What are the key properties of [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate?

[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate has a molecular weight of 414.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate is sourced from PubChem (CID 90891540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).