3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione

C9H13BrN2O2 — CID 2783720

IUPAC3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCCCBr)c(=O)[nH]1
InChIInChI=1S/C9H13BrN2O2/c1-7-6-8(13)12(9(14)11-7)5-3-2-4-10/h6H,2-5H2,1H3,(H,11,14)
InChIKeyYWWPZAKCESWGIY-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.02
Rot. Bonds4

About 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione

3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 2783720) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID2783720
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(CCCCBr)c(=O)[nH]1
InChIInChI=1S/C9H13BrN2O2/c1-7-6-8(13)12(9(14)11-7)5-3-2-4-10/h6H,2-5H2,1H3,(H,11,14)
InChIKeyYWWPZAKCESWGIY-UHFFFAOYSA-N
XLogP1.02
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione (CID 2783720) is 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(CCCCBr)c(=O)[nH]1.
What is the InChIKey of 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is YWWPZAKCESWGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-7-6-8(13)12(9(14)11-7)5-3-2-4-10/h6H,2-5H2,1H3,(H,11,14).
What are the key properties of 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione?
3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 261.12 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2783720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).