3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one

C26H23N5O2 — CID 164561561

About 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one

3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one (PubChem CID 164561561) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
• PubChem CID: 164561561
• Molecular Formula: C26H23N5O2
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.19
• IUPAC Name: 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one
• SMILES: C=C1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c3c2)C1=O
• InChI: InChI=1S/C26H23N5O2/c1-16-10-11-31(26(16)32)20-6-8-23-22(13-20)25(29-15-28-23)30-19-5-9-24(17(2)12-19)33-21-7-4-18(3)27-14-21/h4-9,12-15H,1,10-11H2,2-3H3,(H,28,29,30)
• InChIKey: DATITIBDBWIRCD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

The IUPAC name of 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one (CID 164561561) is 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one.

What is the SMILES notation for 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

The canonical SMILES for 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one is C=C1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccc(C)nc5)c(C)c4)c3c2)C1=O.

What is the InChIKey of 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

The InChIKey is DATITIBDBWIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-16-10-11-31(26(16)32)20-6-8-23-22(13-20)25(29-15-28-23)30-19-5-9-24(17(2)12-19)33-21-7-4-18(3)27-14-21/h4-9,12-15H,1,10-11H2,2-3H3,(H,28,29,30).

What are the key properties of 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one?

3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one has a molecular weight of 437.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylidene-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 164561561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).