5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione

C9H13BrN2O3 — CID 23274187

IUPAC5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione
SMILESCCCCOn1c(=O)[nH]c(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O3/c1-3-4-5-15-12-8(13)7(10)6(2)11-9(12)14/h3-5H2,1-2H3,(H,11,14)
InChIKeyPMKOCCGODJAGRM-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.84
Rot. Bonds4

About 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione

5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 23274187) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID23274187
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione
SMILESCCCCOn1c(=O)[nH]c(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O3/c1-3-4-5-15-12-8(13)7(10)6(2)11-9(12)14/h3-5H2,1-2H3,(H,11,14)
InChIKeyPMKOCCGODJAGRM-UHFFFAOYSA-N
XLogP0.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione (CID 23274187) is 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione is CCCCOn1c(=O)[nH]c(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is PMKOCCGODJAGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-3-4-5-15-12-8(13)7(10)6(2)11-9(12)14/h3-5H2,1-2H3,(H,11,14).
What are the key properties of 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione?
5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 277.12 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butoxy-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23274187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).