5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione

C8H9ClN2O3 — CID 130575499

IUPAC5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2CO2)cc1Cl
InChIInChI=1S/C8H9ClN2O3/c9-6-3-11(2-1-5-4-14-5)8(13)10-7(6)12/h3,5H,1-2,4H2,(H,10,12,13)
InChIKeyAAYHIPHUGATMKR-UHFFFAOYSA-N
MW216.62 g/mol
LogP-0.02
Rot. Bonds3

About 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione

5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione (PubChem CID 130575499) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione
PubChem CID130575499
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2CO2)cc1Cl
InChIInChI=1S/C8H9ClN2O3/c9-6-3-11(2-1-5-4-14-5)8(13)10-7(6)12/h3,5H,1-2,4H2,(H,10,12,13)
InChIKeyAAYHIPHUGATMKR-UHFFFAOYSA-N
XLogP-0.02
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione (CID 130575499) is 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC2CO2)cc1Cl.
What is the InChIKey of 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione?
The InChIKey is AAYHIPHUGATMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c9-6-3-11(2-1-5-4-14-5)8(13)10-7(6)12/h3,5H,1-2,4H2,(H,10,12,13).
What are the key properties of 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione?
5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione has a molecular weight of 216.62 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(oxiran-2-yl)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 130575499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).