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

C12H21N3O2 — CID 63793488

IUPAC3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCOCCCNCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C12H21N3O2/c1-10-9-12(16)15(11(2)14-10)7-6-13-5-4-8-17-3/h9,13H,4-8H2,1-3H3
InChIKeyYLPBGLZWVDBRFX-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.49
Rot. Bonds7

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

3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63793488) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63793488
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCOCCCNCCn1c(C)nc(C)cc1=O
InChIInChI=1S/C12H21N3O2/c1-10-9-12(16)15(11(2)14-10)7-6-13-5-4-8-17-3/h9,13H,4-8H2,1-3H3
InChIKeyYLPBGLZWVDBRFX-UHFFFAOYSA-N
XLogP0.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.49
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-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one (CID 63793488) is 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one is COCCCNCCn1c(C)nc(C)cc1=O.
What is the InChIKey of 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is YLPBGLZWVDBRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10-9-12(16)15(11(2)14-10)7-6-13-5-4-8-17-3/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropylamino)ethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63793488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).