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

C11H16BrN3O2 — CID 66309584

IUPAC5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNCC1CCOC1
InChIInChI=1S/C11H16BrN3O2/c12-10-6-14-8-15(11(10)16)3-2-13-5-9-1-4-17-7-9/h6,8-9,13H,1-5,7H2
InChIKeyUIRKYVWSJHCQMO-UHFFFAOYSA-N
MW302.17 g/mol
LogP0.63
Rot. Bonds5

About 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one (PubChem CID 66309584) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one
PubChem CID66309584
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNCC1CCOC1
InChIInChI=1S/C11H16BrN3O2/c12-10-6-14-8-15(11(10)16)3-2-13-5-9-1-4-17-7-9/h6,8-9,13H,1-5,7H2
InChIKeyUIRKYVWSJHCQMO-UHFFFAOYSA-N
XLogP0.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one (CID 66309584) is 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCNCC1CCOC1.
What is the InChIKey of 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one?
The InChIKey is UIRKYVWSJHCQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-10-6-14-8-15(11(10)16)3-2-13-5-9-1-4-17-7-9/h6,8-9,13H,1-5,7H2.
What are the key properties of 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one has a molecular weight of 302.17 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(oxolan-3-ylmethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).