5-bromo-3-dodecyl-6-methylpyrimidin-4-one

C17H29BrN2O — CID 66310466

IUPAC5-bromo-3-dodecyl-6-methylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C17H29BrN2O/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-19-15(2)16(18)17(20)21/h14H,3-13H2,1-2H3
InChIKeyFWPRJOBDICYTSI-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.24
Rot. Bonds11

About 5-bromo-3-dodecyl-6-methylpyrimidin-4-one

5-bromo-3-dodecyl-6-methylpyrimidin-4-one (PubChem CID 66310466) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 5-bromo-3-dodecyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-dodecyl-6-methylpyrimidin-4-one
PubChem CID66310466
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name5-bromo-3-dodecyl-6-methylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C17H29BrN2O/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-19-15(2)16(18)17(20)21/h14H,3-13H2,1-2H3
InChIKeyFWPRJOBDICYTSI-UHFFFAOYSA-N
XLogP5.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dodecyl-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-dodecyl-6-methylpyrimidin-4-one (CID 66310466) is 5-bromo-3-dodecyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-dodecyl-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-dodecyl-6-methylpyrimidin-4-one is CCCCCCCCCCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-dodecyl-6-methylpyrimidin-4-one?
The InChIKey is FWPRJOBDICYTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-3-4-5-6-7-8-9-10-11-12-13-20-14-19-15(2)16(18)17(20)21/h14H,3-13H2,1-2H3.
What are the key properties of 5-bromo-3-dodecyl-6-methylpyrimidin-4-one?
5-bromo-3-dodecyl-6-methylpyrimidin-4-one has a molecular weight of 357.34 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-dodecyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).