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

C12H19BrN2O — CID 66308532

IUPAC5-bromo-3-heptyl-6-methylpyrimidin-4-one
SMILESCCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H19BrN2O/c1-3-4-5-6-7-8-15-9-14-10(2)11(13)12(15)16/h9H,3-8H2,1-2H3
InChIKeyJCRDYAFBLZSKAQ-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.28
Rot. Bonds6

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

5-bromo-3-heptyl-6-methylpyrimidin-4-one (PubChem CID 66308532) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-bromo-3-heptyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-heptyl-6-methylpyrimidin-4-one
PubChem CID66308532
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name5-bromo-3-heptyl-6-methylpyrimidin-4-one
SMILESCCCCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H19BrN2O/c1-3-4-5-6-7-8-15-9-14-10(2)11(13)12(15)16/h9H,3-8H2,1-2H3
InChIKeyJCRDYAFBLZSKAQ-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.28
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-heptyl-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-heptyl-6-methylpyrimidin-4-one (CID 66308532) is 5-bromo-3-heptyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-heptyl-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-heptyl-6-methylpyrimidin-4-one is CCCCCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-heptyl-6-methylpyrimidin-4-one?
The InChIKey is JCRDYAFBLZSKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-3-4-5-6-7-8-15-9-14-10(2)11(13)12(15)16/h9H,3-8H2,1-2H3.
What are the key properties of 5-bromo-3-heptyl-6-methylpyrimidin-4-one?
5-bromo-3-heptyl-6-methylpyrimidin-4-one has a molecular weight of 287.20 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-heptyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).