(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C25H25Cl2N5O3 — CID 3704563

About (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 3704563) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 3704563
• Molecular Formula: C25H25Cl2N5O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.13
• IUPAC Name: (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• SMILES: Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)n1
• InChI: InChI=1S/C25H25Cl2N5O3/c1-16-22(14-18-4-6-19(26)7-5-18)24(29-17(2)28-16)30-10-3-11-31(13-12-30)25(33)21-9-8-20(32(34)35)15-23(21)27/h4-9,15H,3,10-14H2,1-2H3
• InChIKey: VMFXKTCRVBKBOW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 3704563) is (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)n1.

What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The InChIKey is VMFXKTCRVBKBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-16-22(14-18-4-6-19(26)7-5-18)24(29-17(2)28-16)30-10-3-11-31(13-12-30)25(33)21-9-8-20(32(34)35)15-23(21)27/h4-9,15H,3,10-14H2,1-2H3.

What are the key properties of (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 514.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 3704563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).