1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one

C25H22BrCl2IN2O — CID 20601082

About 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one

1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one (PubChem CID 20601082) has the molecular formula C25H22BrCl2IN2O and a molecular weight of 644.18 g/mol. Its IUPAC name is 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one
• PubChem CID: 20601082
• Molecular Formula: C25H22BrCl2IN2O
• Molecular Weight: 644.18 g/mol
• Exact Mass: 641.93
• IUPAC Name: 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one
• SMILES: O=C1N(Cc2ccc(Cl)c(Cc3ccccc3)c2Cl)CC(CI)CN1c1ccc(Br)cc1
• InChI: InChI=1S/C25H22BrCl2IN2O/c26-20-7-9-21(10-8-20)31-15-18(13-29)14-30(25(31)32)16-19-6-11-23(27)22(24(19)28)12-17-4-2-1-3-5-17/h1-11,18H,12-16H2
• InChIKey: SPQWDLSCIMMCDD-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.18
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one (CID 20601082) is 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one.

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

The canonical SMILES for 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one is O=C1N(Cc2ccc(Cl)c(Cc3ccccc3)c2Cl)CC(CI)CN1c1ccc(Br)cc1.

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

The InChIKey is SPQWDLSCIMMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2IN2O/c26-20-7-9-21(10-8-20)31-15-18(13-29)14-30(25(31)32)16-19-6-11-23(27)22(24(19)28)12-17-4-2-1-3-5-17/h1-11,18H,12-16H2.

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

1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one has a molecular weight of 644.18 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-benzyl-2,4-dichlorophenyl)methyl]-3-(4-bromophenyl)-5-(iodomethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 20601082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).