5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one

C13H22BrN3O — CID 66307948

IUPAC5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCCCCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-3-4-5-6-7-15-8-9-17-10-16-11(2)12(14)13(17)18/h10,15H,3-9H2,1-2H3
InChIKeyIQJRLTRPIXNBMS-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.48
Rot. Bonds8

About 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66307948) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID66307948
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCCCCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-3-4-5-6-7-15-8-9-17-10-16-11(2)12(14)13(17)18/h10,15H,3-9H2,1-2H3
InChIKeyIQJRLTRPIXNBMS-UHFFFAOYSA-N
XLogP2.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.48
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-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one (CID 66307948) is 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one is CCCCCCNCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is IQJRLTRPIXNBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-4-5-6-7-15-8-9-17-10-16-11(2)12(14)13(17)18/h10,15H,3-9H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 316.24 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(hexylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66307948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).