1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione

C7H9ClN2O2 — CID 592340

IUPAC1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C7H9ClN2O2/c1-5-4-10(3-2-8)7(12)9-6(5)11/h4H,2-3H2,1H3,(H,9,11,12)
InChIKeyPSDBGGPPNYFUIC-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.08
Rot. Bonds2

About 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione

1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione (PubChem CID 592340) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione
PubChem CID592340
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCl)c(=O)[nH]c1=O
InChIInChI=1S/C7H9ClN2O2/c1-5-4-10(3-2-8)7(12)9-6(5)11/h4H,2-3H2,1H3,(H,9,11,12)
InChIKeyPSDBGGPPNYFUIC-UHFFFAOYSA-N
XLogP0.08
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione (CID 592340) is 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione is Cc1cn(CCCl)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione?
The InChIKey is PSDBGGPPNYFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-5-4-10(3-2-8)7(12)9-6(5)11/h4H,2-3H2,1H3,(H,9,11,12).
What are the key properties of 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione?
1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione has a molecular weight of 188.61 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 592340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).