2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one

C26H24FN7O3 — CID 146663041

About 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one

2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one (PubChem CID 146663041) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
• PubChem CID: 146663041
• Molecular Formula: C26H24FN7O3
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
• SMILES: [H]/N=C(\c1ccc2c(c1)OCO2)c1c(N)ncnc1NC(C)c1nc2cccc(F)c2c(=O)n1C1CCC1
• InChI: InChI=1S/C26H24FN7O3/c1-13(25-33-17-7-3-6-16(27)20(17)26(35)34(25)15-4-2-5-15)32-24-21(23(29)30-11-31-24)22(28)14-8-9-18-19(10-14)37-12-36-18/h3,6-11,13,15,28H,2,4-5,12H2,1H3,(H3,29,30,31,32)/b28-22+
• InChIKey: QLAWDLNKRQXHPK-XAYXJRQQSA-N
• XLogP: 3.95
• TPSA: 141.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?

The IUPAC name of 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one (CID 146663041) is 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one.

What is the SMILES notation for 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?

The canonical SMILES for 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one is [H]/N=C(\c1ccc2c(c1)OCO2)c1c(N)ncnc1NC(C)c1nc2cccc(F)c2c(=O)n1C1CCC1.

What is the InChIKey of 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?

The InChIKey is QLAWDLNKRQXHPK-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-13(25-33-17-7-3-6-16(27)20(17)26(35)34(25)15-4-2-5-15)32-24-21(23(29)30-11-31-24)22(28)14-8-9-18-19(10-14)37-12-36-18/h3,6-11,13,15,28H,2,4-5,12H2,1H3,(H3,29,30,31,32)/b28-22+.

What are the key properties of 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one?

2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one has a molecular weight of 501.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146663041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).