5-bromo-3-heptyl-2-methylpyrimidin-4-one

C12H19BrN2O — CID 66309859

IUPAC5-bromo-3-heptyl-2-methylpyrimidin-4-one
SMILESCCCCCCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C12H19BrN2O/c1-3-4-5-6-7-8-15-10(2)14-9-11(13)12(15)16/h9H,3-8H2,1-2H3
InChIKeyMHIFBZHIHVACKB-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.28
Rot. Bonds6

About 5-bromo-3-heptyl-2-methylpyrimidin-4-one

5-bromo-3-heptyl-2-methylpyrimidin-4-one (PubChem CID 66309859) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-bromo-3-heptyl-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-heptyl-2-methylpyrimidin-4-one
PubChem CID66309859
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name5-bromo-3-heptyl-2-methylpyrimidin-4-one
SMILESCCCCCCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C12H19BrN2O/c1-3-4-5-6-7-8-15-10(2)14-9-11(13)12(15)16/h9H,3-8H2,1-2H3
InChIKeyMHIFBZHIHVACKB-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-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-heptyl-2-methylpyrimidin-4-one (CID 66309859) is 5-bromo-3-heptyl-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-heptyl-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-heptyl-2-methylpyrimidin-4-one is CCCCCCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-heptyl-2-methylpyrimidin-4-one?
The InChIKey is MHIFBZHIHVACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-3-4-5-6-7-8-15-10(2)14-9-11(13)12(15)16/h9H,3-8H2,1-2H3.
What are the key properties of 5-bromo-3-heptyl-2-methylpyrimidin-4-one?
5-bromo-3-heptyl-2-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-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).