ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C10H15ClN2O3 — CID 102341980

IUPACethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1CCCl
InChIInChI=1S/C10H15ClN2O3/c1-3-16-9(14)8-6(2)12-10(15)13-7(8)4-5-11/h7H,3-5H2,1-2H3,(H2,12,13,15)
InChIKeyPIJYAALQBYJRJG-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.13
Rot. Bonds4

About ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 102341980) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID102341980
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Nameethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1CCCl
InChIInChI=1S/C10H15ClN2O3/c1-3-16-9(14)8-6(2)12-10(15)13-7(8)4-5-11/h7H,3-5H2,1-2H3,(H2,12,13,15)
InChIKeyPIJYAALQBYJRJG-UHFFFAOYSA-N
XLogP1.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.13
H-Bond Donors ≤ 52
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 ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 102341980) is ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1CCCl.
What is the InChIKey of ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PIJYAALQBYJRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O3/c1-3-16-9(14)8-6(2)12-10(15)13-7(8)4-5-11/h7H,3-5H2,1-2H3,(H2,12,13,15).
What are the key properties of ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 246.69 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroethyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102341980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).