4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine

C22H22ClN5O2S — CID 23488609

About 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine

4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine (PubChem CID 23488609) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
• PubChem CID: 23488609
• Molecular Formula: C22H22ClN5O2S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.12
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
• SMILES: Cc1cccc(N2CCN(c3ncnc(Sc4ccc(Cl)cc4)c3[N+](=O)[O-])CC2)c1C
• InChI: InChI=1S/C22H22ClN5O2S/c1-15-4-3-5-19(16(15)2)26-10-12-27(13-11-26)21-20(28(29)30)22(25-14-24-21)31-18-8-6-17(23)7-9-18/h3-9,14H,10-13H2,1-2H3
• InChIKey: LFYKSLRTXGMZLS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 75.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	5.13
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 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine (CID 23488609) is 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine is Cc1cccc(N2CCN(c3ncnc(Sc4ccc(Cl)cc4)c3[N+](=O)[O-])CC2)c1C.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine?

The InChIKey is LFYKSLRTXGMZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-15-4-3-5-19(16(15)2)26-10-12-27(13-11-26)21-20(28(29)30)22(25-14-24-21)31-18-8-6-17(23)7-9-18/h3-9,14H,10-13H2,1-2H3.

What are the key properties of 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine?

4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 455.97 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 23488609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).