3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

C11H17N3O2 — CID 63795793

IUPAC3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNCC1CCCO1
InChIInChI=1S/C11H17N3O2/c15-11-3-4-13-9-14(11)6-5-12-8-10-2-1-7-16-10/h3-4,9-10,12H,1-2,5-8H2
InChIKeyXEEHUTJQIBDLDD-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.01
Rot. Bonds5

About 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one

3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (PubChem CID 63795793) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
PubChem CID63795793
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNCC1CCCO1
InChIInChI=1S/C11H17N3O2/c15-11-3-4-13-9-14(11)6-5-12-8-10-2-1-7-16-10/h3-4,9-10,12H,1-2,5-8H2
InChIKeyXEEHUTJQIBDLDD-UHFFFAOYSA-N
XLogP0.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.01
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-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one (CID 63795793) is 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is O=c1ccncn1CCNCC1CCCO1.
What is the InChIKey of 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
The InChIKey is XEEHUTJQIBDLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c15-11-3-4-13-9-14(11)6-5-12-8-10-2-1-7-16-10/h3-4,9-10,12H,1-2,5-8H2.
What are the key properties of 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one?
3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one has a molecular weight of 223.28 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63795793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).