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

C9H13BrN2O2 — CID 151083652

IUPAC6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione
SMILESCc1c(CCCCBr)[nH]c(=O)[nH]c1=O
InChIInChI=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)
InChIKeyMKQQYRQZWVDYIF-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.09
Rot. Bonds4

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 Name6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione
PubChem CID151083652
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name6-(4-bromobutyl)-5-methyl-1H-pyrimidine-2,4-dione
SMILESCc1c(CCCCBr)[nH]c(=O)[nH]c1=O
InChIInChI=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)
InChIKeyMKQQYRQZWVDYIF-UHFFFAOYSA-N
XLogP1.09
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).