3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one

C13H23N3O2 — CID 63793667

IUPAC3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCCOCCCNCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C13H23N3O2/c1-4-18-9-5-6-14-7-8-16-12(3)15-11(2)10-13(16)17/h10,14H,4-9H2,1-3H3
InChIKeyPVDZBYQCRUBTSX-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.88
Rot. Bonds8

About 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one

3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63793667) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63793667
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCCOCCCNCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C13H23N3O2/c1-4-18-9-5-6-14-7-8-16-12(3)15-11(2)10-13(16)17/h10,14H,4-9H2,1-3H3
InChIKeyPVDZBYQCRUBTSX-UHFFFAOYSA-N
XLogP0.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.88
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-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one (CID 63793667) is 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one is CCOCCCNCCn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is PVDZBYQCRUBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-18-9-5-6-14-7-8-16-12(3)15-11(2)10-13(16)17/h10,14H,4-9H2,1-3H3.
What are the key properties of 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 253.35 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63793667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).