2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide

C₂₅H₂₉ClN₆O₃ — CID 153384179

About 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide (PubChem CID 153384179) has the molecular formula C₂₅H₂₉ClN₆O₃ and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
• PubChem CID: 153384179
• Molecular Formula: C₂₅H₂₉ClN₆O₃
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide
• SMILES: [H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)c(Cl)c12
• InChI: InChI=1S/C25H29ClN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16(12-27)13-28)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13,27H,5,14,28H2,1-4H3,(H,32,33)(H,29,30,31)/b16-13+,27-12+
• InChIKey: GEMOXQANQUCGEX-CBBQGZKLSA-N
• XLogP: 4.50
• TPSA: 135.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide (CID 153384179) is 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide is [H]/N=C/C(=C\N)Nc1nc(-c2cccc(OCC(=O)NC(C)(C)C)c2)nc2ccc(OCC)c(Cl)c12.

What is the InChIKey of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?

The InChIKey is GEMOXQANQUCGEX-CBBQGZKLSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-5-34-19-10-9-18-21(22(19)26)24(29-16(12-27)13-28)31-23(30-18)15-7-6-8-17(11-15)35-14-20(33)32-25(2,3)4/h6-13,27H,5,14,28H2,1-4H3,(H,32,33)(H,29,30,31)/b16-13+,27-12+.

What are the key properties of 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide?

2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide has a molecular weight of 497.00 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]amino]-5-chloro-6-ethoxyquinazolin-2-yl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 153384179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153384179 — identifiers, structure, computed properties (public domain)

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