3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C23H25Br2N5O2 — CID 21109789

About 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 21109789) has the molecular formula C23H25Br2N5O2 and a molecular weight of 563.29 g/mol. Its IUPAC name is 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
• PubChem CID: 21109789
• Molecular Formula: C23H25Br2N5O2
• Molecular Weight: 563.29 g/mol
• Exact Mass: 561.04
• IUPAC Name: 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
• SMILES: Nc1c(Br)cc(C(=O)N2CC(N3CCC(N4Cc5ccccc5NC4=O)CC3)C2)cc1Br
• InChI: InChI=1S/C23H25Br2N5O2/c24-18-9-15(10-19(25)21(18)26)22(31)29-12-17(13-29)28-7-5-16(6-8-28)30-11-14-3-1-2-4-20(14)27-23(30)32/h1-4,9-10,16-17H,5-8,11-13,26H2,(H,27,32)
• InChIKey: HGXRVJMBFAXNIB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.29
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 21109789) is 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

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

The canonical SMILES for 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is Nc1c(Br)cc(C(=O)N2CC(N3CCC(N4Cc5ccccc5NC4=O)CC3)C2)cc1Br.

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

The InChIKey is HGXRVJMBFAXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N5O2/c24-18-9-15(10-19(25)21(18)26)22(31)29-12-17(13-29)28-7-5-16(6-8-28)30-11-14-3-1-2-4-20(14)27-23(30)32/h1-4,9-10,16-17H,5-8,11-13,26H2,(H,27,32).

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

3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 563.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-(4-amino-3,5-dibromobenzoyl)azetidin-3-yl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 21109789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).