2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C17H19ClN2O5 — CID 3236346

IUPAC2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O5/c1-10-14(16(22)25-9-8-24-3)15(12-4-6-13(18)7-5-12)20(11(2)21)17(23)19-10/h4-7,15H,8-9H2,1-3H3,(H,19,23)
InChIKeyBDDGNXOWLBAUAB-UHFFFAOYSA-N
MW366.80 g/mol
LogP2.42
Rot. Bonds5

About 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate

2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 3236346) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID3236346
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O5/c1-10-14(16(22)25-9-8-24-3)15(12-4-6-13(18)7-5-12)20(11(2)21)17(23)19-10/h4-7,15H,8-9H2,1-3H3,(H,19,23)
InChIKeyBDDGNXOWLBAUAB-UHFFFAOYSA-N
XLogP2.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 3236346) is 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is BDDGNXOWLBAUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-10-14(16(22)25-9-8-24-3)15(12-4-6-13(18)7-5-12)20(11(2)21)17(23)19-10/h4-7,15H,8-9H2,1-3H3,(H,19,23).
What are the key properties of 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-acetyl-4-(4-chlorophenyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3236346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).