5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione

C9H9BrN4O2 — CID 63776725

IUPAC5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCn2ccnc2)cc1Br
InChIInChI=1S/C9H9BrN4O2/c10-7-5-14(9(16)12-8(7)15)4-3-13-2-1-11-6-13/h1-2,5-6H,3-4H2,(H,12,15,16)
InChIKeyUBQQCYYCNPZYIO-UHFFFAOYSA-N
MW285.10 g/mol
LogP0.20
Rot. Bonds3

About 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione

5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione (PubChem CID 63776725) has the molecular formula C9H9BrN4O2 and a molecular weight of 285.10 g/mol. Its IUPAC name is 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione
PubChem CID63776725
Molecular FormulaC9H9BrN4O2
Molecular Weight285.10 g/mol
Exact Mass283.99
IUPAC Name5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCn2ccnc2)cc1Br
InChIInChI=1S/C9H9BrN4O2/c10-7-5-14(9(16)12-8(7)15)4-3-13-2-1-11-6-13/h1-2,5-6H,3-4H2,(H,12,15,16)
InChIKeyUBQQCYYCNPZYIO-UHFFFAOYSA-N
XLogP0.20
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione (CID 63776725) is 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCn2ccnc2)cc1Br.
What is the InChIKey of 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione?
The InChIKey is UBQQCYYCNPZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2/c10-7-5-14(9(16)12-8(7)15)4-3-13-2-1-11-6-13/h1-2,5-6H,3-4H2,(H,12,15,16).
What are the key properties of 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione?
5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione has a molecular weight of 285.10 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-imidazol-1-ylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63776725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).