4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one

C27H31N5O2 — CID 155350658

About 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one

4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one (PubChem CID 155350658) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one
• PubChem CID: 155350658
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one
• SMILES: Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CC(CC(=O)C#CC2CC2)CC3)c1
• InChI: InChI=1S/C27H31N5O2/c1-19-3-2-4-22(15-19)18-28-31-27-29-25-10-8-21(16-23(33)9-7-20-5-6-20)17-24(25)26(30-27)32-11-13-34-14-12-32/h2-4,15,18,20-21H,5-6,8,10-14,16-17H2,1H3,(H,29,30,31)/b28-18+
• InChIKey: QEOCGPGLBSQSBX-MTDXEUNCSA-N
• XLogP: 3.55
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one?

The IUPAC name of 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one (CID 155350658) is 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one.

What is the SMILES notation for 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one?

The canonical SMILES for 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one is Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CC(CC(=O)C#CC2CC2)CC3)c1.

What is the InChIKey of 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one?

The InChIKey is QEOCGPGLBSQSBX-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-3-2-4-22(15-19)18-28-31-27-29-25-10-8-21(16-23(33)9-7-20-5-6-20)17-24(25)26(30-27)32-11-13-34-14-12-32/h2-4,15,18,20-21H,5-6,8,10-14,16-17H2,1H3,(H,29,30,31)/b28-18+.

What are the key properties of 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one?

4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one has a molecular weight of 457.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-6-yl]but-3-yn-2-one is sourced from PubChem (CID 155350658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).