2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine

C₁₂H₁₀ClN₃O₂ — CID 161470493

About 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine

2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine (PubChem CID 161470493) has the molecular formula C₁₂H₁₀ClN₃O₂ and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
• PubChem CID: 161470493
• Molecular Formula: C₁₂H₁₀ClN₃O₂
• Molecular Weight: 263.68 g/mol
• Exact Mass: 263.05
• IUPAC Name: 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine
• SMILES: Cc1cnc(Cl)nc1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C12H10ClN3O2/c1-8-7-14-12(13)15-11(8)6-9-3-2-4-10(5-9)16(17)18/h2-5,7H,6H2,1H3
• InChIKey: WDAAQKUGFPGUGD-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 68.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	263.68
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?

The IUPAC name of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine (CID 161470493) is 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine.

What is the SMILES notation for 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?

The canonical SMILES for 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine is Cc1cnc(Cl)nc1Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?

The InChIKey is WDAAQKUGFPGUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-8-7-14-12(13)15-11(8)6-9-3-2-4-10(5-9)16(17)18/h2-5,7H,6H2,1H3.

What are the key properties of 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine?

2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine has a molecular weight of 263.68 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-methyl-4-[(3-nitrophenyl)methyl]pyrimidine is sourced from PubChem (CID 161470493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161470493 — identifiers, structure, computed properties (public domain)

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