2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile

C26H22BrCl2N3O — CID 20601182

About 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile

2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile (PubChem CID 20601182) has the molecular formula C26H22BrCl2N3O and a molecular weight of 543.29 g/mol. Its IUPAC name is 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile
• PubChem CID: 20601182
• Molecular Formula: C26H22BrCl2N3O
• Molecular Weight: 543.29 g/mol
• Exact Mass: 541.03
• IUPAC Name: 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile
• SMILES: N#CCC1CN(Cc2ccc(Cl)c(Cc3ccccc3)c2Cl)C(=O)N(c2ccc(Br)cc2)C1
• InChI: InChI=1S/C26H22BrCl2N3O/c27-21-7-9-22(10-8-21)32-16-19(12-13-30)15-31(26(32)33)17-20-6-11-24(28)23(25(20)29)14-18-4-2-1-3-5-18/h1-11,19H,12,14-17H2
• InChIKey: YBEDVTCJUXFFCN-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 47.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.29
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile?

The IUPAC name of 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile (CID 20601182) is 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile.

What is the SMILES notation for 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile?

The canonical SMILES for 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile is N#CCC1CN(Cc2ccc(Cl)c(Cc3ccccc3)c2Cl)C(=O)N(c2ccc(Br)cc2)C1.

What is the InChIKey of 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile?

The InChIKey is YBEDVTCJUXFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O/c27-21-7-9-22(10-8-21)32-16-19(12-13-30)15-31(26(32)33)17-20-6-11-24(28)23(25(20)29)14-18-4-2-1-3-5-18/h1-11,19H,12,14-17H2.

What are the key properties of 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile?

2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile has a molecular weight of 543.29 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-2-oxo-1,3-diazinan-5-yl]acetonitrile is sourced from PubChem (CID 20601182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).