2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

C32H29N5O6 — CID 126299019

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299019) has the molecular formula C32H29N5O6 and a molecular weight of 579.61 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299019
• Molecular Formula: C32H29N5O6
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2Oc2ccc([N+](=O)[O-])cn2)cc1C(C)C
• InChI: InChI=1S/C32H29N5O6/c1-19(2)24-16-25(20(3)15-28(24)42-5)31-35-26-11-7-6-10-23(26)32(38)36(31)34-17-21-9-8-12-27(41-4)30(21)43-29-14-13-22(18-33-29)37(39)40/h6-19H,1-5H3
• InChIKey: IHTVMIRSHKCKNF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 130.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one (CID 126299019) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2Oc2ccc([N+](=O)[O-])cn2)cc1C(C)C.

What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is IHTVMIRSHKCKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O6/c1-19(2)24-16-25(20(3)15-28(24)42-5)31-35-26-11-7-6-10-23(26)32(38)36(31)34-17-21-9-8-12-27(41-4)30(21)43-29-14-13-22(18-33-29)37(39)40/h6-19H,1-5H3.

What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one?

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 579.61 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).