5-bromo-3-dodecylpyrimidin-4-one

C16H27BrN2O — CID 66310634

IUPAC5-bromo-3-dodecylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1cncc(Br)c1=O
InChIInChI=1S/C16H27BrN2O/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-18-13-15(17)16(19)20/h13-14H,2-12H2,1H3
InChIKeyOELDISPLHNLPQJ-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.93
Rot. Bonds11

About 5-bromo-3-dodecylpyrimidin-4-one

5-bromo-3-dodecylpyrimidin-4-one (PubChem CID 66310634) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-bromo-3-dodecylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-dodecylpyrimidin-4-one
PubChem CID66310634
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name5-bromo-3-dodecylpyrimidin-4-one
SMILESCCCCCCCCCCCCn1cncc(Br)c1=O
InChIInChI=1S/C16H27BrN2O/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-18-13-15(17)16(19)20/h13-14H,2-12H2,1H3
InChIKeyOELDISPLHNLPQJ-UHFFFAOYSA-N
XLogP4.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.93
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-dodecylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-dodecylpyrimidin-4-one (CID 66310634) is 5-bromo-3-dodecylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-dodecylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-dodecylpyrimidin-4-one is CCCCCCCCCCCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-dodecylpyrimidin-4-one?
The InChIKey is OELDISPLHNLPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-18-13-15(17)16(19)20/h13-14H,2-12H2,1H3.
What are the key properties of 5-bromo-3-dodecylpyrimidin-4-one?
5-bromo-3-dodecylpyrimidin-4-one has a molecular weight of 343.31 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-dodecylpyrimidin-4-one is sourced from PubChem (CID 66310634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).