N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide

C28H21BrClN5O2 — CID 24877055

About N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide

N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide (PubChem CID 24877055) has the molecular formula C28H21BrClN5O2 and a molecular weight of 574.87 g/mol. Its IUPAC name is N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide
• PubChem CID: 24877055
• Molecular Formula: C28H21BrClN5O2
• Molecular Weight: 574.87 g/mol
• Exact Mass: 573.06
• IUPAC Name: N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide
• SMILES: O=C(Cc1cncnc1)Nc1ccc(C2=NC(Cc3cccc(Br)c3)C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C28H21BrClN5O2/c29-20-3-1-2-17(10-20)11-25-28(37)35-24-13-21(30)6-9-23(24)27(34-25)19-4-7-22(8-5-19)33-26(36)12-18-14-31-16-32-15-18/h1-10,13-16,25H,11-12H2,(H,33,36)(H,35,37)
• InChIKey: IVJQXEIAGAAAQT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 96.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.87
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide?

The IUPAC name of N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide (CID 24877055) is N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide?

The canonical SMILES for N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide is O=C(Cc1cncnc1)Nc1ccc(C2=NC(Cc3cccc(Br)c3)C(=O)Nc3cc(Cl)ccc32)cc1.

What is the InChIKey of N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide?

The InChIKey is IVJQXEIAGAAAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN5O2/c29-20-3-1-2-17(10-20)11-25-28(37)35-24-13-21(30)6-9-23(24)27(34-25)19-4-7-22(8-5-19)33-26(36)12-18-14-31-16-32-15-18/h1-10,13-16,25H,11-12H2,(H,33,36)(H,35,37).

What are the key properties of N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide?

N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide has a molecular weight of 574.87 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3-bromophenyl)methyl]-8-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 24877055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).