5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione

C10H11BrN2O4 — CID 88692310

IUPAC5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1c(Br)cn(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C10H11BrN2O4/c11-8-3-12(1-6-4-16-6)10(15)13(9(8)14)2-7-5-17-7/h3,6-7H,1-2,4-5H2
InChIKeyXNHCWOXGYDVONA-UHFFFAOYSA-N
MW303.11 g/mol
LogP-0.43
Rot. Bonds4

About 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione

5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione (PubChem CID 88692310) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione
PubChem CID88692310
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione
SMILESO=c1c(Br)cn(CC2CO2)c(=O)n1CC1CO1
InChIInChI=1S/C10H11BrN2O4/c11-8-3-12(1-6-4-16-6)10(15)13(9(8)14)2-7-5-17-7/h3,6-7H,1-2,4-5H2
InChIKeyXNHCWOXGYDVONA-UHFFFAOYSA-N
XLogP-0.43
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione (CID 88692310) is 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione is O=c1c(Br)cn(CC2CO2)c(=O)n1CC1CO1.
What is the InChIKey of 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is XNHCWOXGYDVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c11-8-3-12(1-6-4-16-6)10(15)13(9(8)14)2-7-5-17-7/h3,6-7H,1-2,4-5H2.
What are the key properties of 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione?
5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 303.11 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-bis(oxiran-2-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 88692310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).