5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione

C11H16BrN3O3 — CID 63777814

IUPAC5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCC2CCCO2)cc1Br
InChIInChI=1S/C11H16BrN3O3/c12-9-7-15(11(17)14-10(9)16)4-3-13-6-8-2-1-5-18-8/h7-8,13H,1-6H2,(H,14,16,17)
InChIKeyHEKPGVWRKRLMOU-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.07
Rot. Bonds5

About 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione

5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione (PubChem CID 63777814) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione
PubChem CID63777814
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCC2CCCO2)cc1Br
InChIInChI=1S/C11H16BrN3O3/c12-9-7-15(11(17)14-10(9)16)4-3-13-6-8-2-1-5-18-8/h7-8,13H,1-6H2,(H,14,16,17)
InChIKeyHEKPGVWRKRLMOU-UHFFFAOYSA-N
XLogP0.07
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
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 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione (CID 63777814) is 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCNCC2CCCO2)cc1Br.
What is the InChIKey of 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione?
The InChIKey is HEKPGVWRKRLMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c12-9-7-15(11(17)14-10(9)16)4-3-13-6-8-2-1-5-18-8/h7-8,13H,1-6H2,(H,14,16,17).
What are the key properties of 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione?
5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione has a molecular weight of 318.17 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(oxolan-2-ylmethylamino)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63777814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).