3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one

C12H21N3O2 — CID 55236851

IUPAC3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one
SMILESCC(C)OCCCNCCn1cnccc1=O
InChIInChI=1S/C12H21N3O2/c1-11(2)17-9-3-5-13-7-8-15-10-14-6-4-12(15)16/h4,6,10-11,13H,3,5,7-9H2,1-2H3
InChIKeyRIXMTKYRDOCUAF-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.65
Rot. Bonds8

About 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one

3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one (PubChem CID 55236851) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one
PubChem CID55236851
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one
SMILESCC(C)OCCCNCCn1cnccc1=O
InChIInChI=1S/C12H21N3O2/c1-11(2)17-9-3-5-13-7-8-15-10-14-6-4-12(15)16/h4,6,10-11,13H,3,5,7-9H2,1-2H3
InChIKeyRIXMTKYRDOCUAF-UHFFFAOYSA-N
XLogP0.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.65
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-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one (CID 55236851) is 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one is CC(C)OCCCNCCn1cnccc1=O.
What is the InChIKey of 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one?
The InChIKey is RIXMTKYRDOCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-11(2)17-9-3-5-13-7-8-15-10-14-6-4-12(15)16/h4,6,10-11,13H,3,5,7-9H2,1-2H3.
What are the key properties of 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one?
3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-propan-2-yloxypropylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 55236851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).