3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one

C13H23N3O2 — CID 62564615

IUPAC3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCOCCCCNCCn1cnc(C)cc1=O
InChIInChI=1S/C13H23N3O2/c1-3-18-9-5-4-6-14-7-8-16-11-15-12(2)10-13(16)17/h10-11,14H,3-9H2,1-2H3
InChIKeySJMLNZLNTGKMPU-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.96
Rot. Bonds9

About 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one

3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 62564615) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID62564615
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCOCCCCNCCn1cnc(C)cc1=O
InChIInChI=1S/C13H23N3O2/c1-3-18-9-5-4-6-14-7-8-16-11-15-12(2)10-13(16)17/h10-11,14H,3-9H2,1-2H3
InChIKeySJMLNZLNTGKMPU-UHFFFAOYSA-N
XLogP0.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one (CID 62564615) is 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one is CCOCCCCNCCn1cnc(C)cc1=O.
What is the InChIKey of 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is SJMLNZLNTGKMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-18-9-5-4-6-14-7-8-16-11-15-12(2)10-13(16)17/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one?
3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 253.35 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxybutylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 62564615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).