6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione

C₉H₁₃BrN₂O₂ — CID 151083652

About 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione

6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione (PubChem CID 151083652) has the molecular formula C₉H₁₃BrN₂O₂ and a molecular weight of 261.12 g/mol. Its IUPAC name is 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 151083652
• Molecular Formula: C₉H₁₃BrN₂O₂
• Molecular Weight: 261.12 g/mol
• Exact Mass: 260.02
• IUPAC Name: 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione
• SMILES: Cc1c(CCCCBr)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H13BrN2O2/c1-6-7(4-2-3-5-10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: MKQQYRQZWVDYIF-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 65.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.12
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione (CID 151083652) is 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione is Cc1c(CCCCBr)[nH]c(=O)[nH]c1=O.

What is the InChIKey of 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is MKQQYRQZWVDYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-6-7(4-2-3-5-10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14).

What are the key properties of 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione?

6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 261.12 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 151083652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151083652 — identifiers, structure, computed properties (public domain)

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