5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C24H26ClN5O4S — CID 1030052

About 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 1030052) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
• PubChem CID: 1030052
• Molecular Formula: C24H26ClN5O4S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.14
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
• SMILES: CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H26ClN5O4S/c1-3-23-22(16-18-4-6-19(25)7-5-18)24(27-17(2)26-23)28-12-14-29(15-13-28)35(33,34)21-10-8-20(9-11-21)30(31)32/h4-11H,3,12-16H2,1-2H3
• InChIKey: GVRSPWIZOZKXPL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 109.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 1030052) is 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1Cc1ccc(Cl)cc1.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

The InChIKey is GVRSPWIZOZKXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-3-23-22(16-18-4-6-19(25)7-5-18)24(27-17(2)26-23)28-12-14-29(15-13-28)35(33,34)21-10-8-20(9-11-21)30(31)32/h4-11H,3,12-16H2,1-2H3.

What are the key properties of 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?

5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 516.02 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 1030052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).