3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one

C28H33Br2N5O4 — CID 69310815

About 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one

3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one (PubChem CID 69310815) has the molecular formula C28H33Br2N5O4 and a molecular weight of 663.41 g/mol. Its IUPAC name is 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one
• PubChem CID: 69310815
• Molecular Formula: C28H33Br2N5O4
• Molecular Weight: 663.41 g/mol
• Exact Mass: 661.09
• IUPAC Name: 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one
• SMILES: CN(C)CCOc1ccc2c(c1)CN(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C(=O)N2
• InChI: InChI=1S/C28H33Br2N5O4/c1-33(2)9-10-39-19-3-4-24-17(11-19)15-35(28(38)32-24)18-5-7-34(8-6-18)27(37)21-14-20(21)26(36)16-12-22(29)25(31)23(30)13-16/h3-4,11-13,18,20-21H,5-10,14-15,31H2,1-2H3,(H,32,38)
• InChIKey: TYNFKVRBQZCNFK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.41
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one?

The IUPAC name of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one (CID 69310815) is 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one.

What is the SMILES notation for 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one?

The canonical SMILES for 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one is CN(C)CCOc1ccc2c(c1)CN(C1CCN(C(=O)C3CC3C(=O)c3cc(Br)c(N)c(Br)c3)CC1)C(=O)N2.

What is the InChIKey of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one?

The InChIKey is TYNFKVRBQZCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Br2N5O4/c1-33(2)9-10-39-19-3-4-24-17(11-19)15-35(28(38)32-24)18-5-7-34(8-6-18)27(37)21-14-20(21)26(36)16-12-22(29)25(31)23(30)13-16/h3-4,11-13,18,20-21H,5-10,14-15,31H2,1-2H3,(H,32,38).

What are the key properties of 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one?

3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one has a molecular weight of 663.41 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(4-amino-3,5-dibromobenzoyl)cyclopropanecarbonyl]piperidin-4-yl]-6-[2-(dimethylamino)ethoxy]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 69310815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).