(Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine

C47H38N6 — CID 136969357

About (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine

(Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine (PubChem CID 136969357) has the molecular formula C47H38N6 and a molecular weight of 686.86 g/mol. Its IUPAC name is (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine.

Molecular Properties

• Compound Name: (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine
• PubChem CID: 136969357
• Molecular Formula: C47H38N6
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.32
• IUPAC Name: (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine
• SMILES: CN/C=C\C=N\Cc1ccc(-c2cc(C3=Nc4cc(-c5ccccc5)ccc4C(c4ccccc4)N3)cc(-c3ccc(-c4ncccn4)cc3)c2)cc1
• InChI: InChI=1S/C47H38N6/c1-48-24-8-25-49-32-33-14-16-35(17-15-33)40-28-41(36-18-20-38(21-19-36)46-50-26-9-27-51-46)30-42(29-40)47-52-44-31-39(34-10-4-2-5-11-34)22-23-43(44)45(53-47)37-12-6-3-7-13-37/h2-31,45,48H,32H2,1H3,(H,52,53)/b24-8-,49-25+
• InChIKey: AYPUOPJZLQJQKS-HHKYERARSA-N
• XLogP: 10.22
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine?

The IUPAC name of (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine (CID 136969357) is (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine.

What is the SMILES notation for (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine?

The canonical SMILES for (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine is CN/C=C\C=N\Cc1ccc(-c2cc(C3=Nc4cc(-c5ccccc5)ccc4C(c4ccccc4)N3)cc(-c3ccc(-c4ncccn4)cc3)c2)cc1.

What is the InChIKey of (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine?

The InChIKey is AYPUOPJZLQJQKS-HHKYERARSA-N. The full InChI is InChI=1S/C47H38N6/c1-48-24-8-25-49-32-33-14-16-35(17-15-33)40-28-41(36-18-20-38(21-19-36)46-50-26-9-27-51-46)30-42(29-40)47-52-44-31-39(34-10-4-2-5-11-34)22-23-43(44)45(53-47)37-12-6-3-7-13-37/h2-31,45,48H,32H2,1H3,(H,52,53)/b24-8-,49-25+.

What are the key properties of (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine?

(Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine has a molecular weight of 686.86 g/mol, XLogP of 10.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[4-[3-(4,7-diphenyl-3,4-dihydroquinazolin-2-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]methylimino]-N-methylprop-1-en-1-amine is sourced from PubChem (CID 136969357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).