N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

C27H26N4O2 — CID 163557184

About N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 163557184) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163557184
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1C
• InChI: InChI=1S/C27H26N4O2/c1-5-25(33)31(6-2)23-15-21(12-10-17(23)3)29-27-28-16-20-14-19(11-13-22(20)30-27)26-18(4)8-7-9-24(26)32/h5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30)
• InChIKey: IZXDYFGHTRULJL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 163557184) is N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1C.

What is the InChIKey of N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is IZXDYFGHTRULJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-5-25(33)31(6-2)23-15-21(12-10-17(23)3)29-27-28-16-20-14-19(11-13-22(20)30-27)26-18(4)8-7-9-24(26)32/h5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30).

What are the key properties of N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?

N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 438.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163557184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).