ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18ClFN2O5 — CID 25163846

IUPACethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)NC1C
InChIInChI=1S/C17H18ClFN2O5/c1-3-25-16(23)15-9(2)20-17(24)21-13(15)8-26-14(22)7-10-11(18)5-4-6-12(10)19/h4-6,9H,3,7-8H2,1-2H3,(H2,20,21,24)
InChIKeyQYURSNOWBPPXTQ-UHFFFAOYSA-N
MW384.79 g/mol
LogP2.08
Rot. Bonds6

About ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25163846) has the molecular formula C17H18ClFN2O5 and a molecular weight of 384.79 g/mol. Its IUPAC name is ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25163846
Molecular FormulaC17H18ClFN2O5
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Nameethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)NC1C
InChIInChI=1S/C17H18ClFN2O5/c1-3-25-16(23)15-9(2)20-17(24)21-13(15)8-26-14(22)7-10-11(18)5-4-6-12(10)19/h4-6,9H,3,7-8H2,1-2H3,(H2,20,21,24)
InChIKeyQYURSNOWBPPXTQ-UHFFFAOYSA-N
XLogP2.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25163846) is ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2c(F)cccc2Cl)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QYURSNOWBPPXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O5/c1-3-25-16(23)15-9(2)20-17(24)21-13(15)8-26-14(22)7-10-11(18)5-4-6-12(10)19/h4-6,9H,3,7-8H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.79 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(2-chloro-6-fluorophenyl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25163846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).