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

C16H17FN2O5 — CID 4779760

IUPACethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2F)NC(=O)NC1C
InChIInChI=1S/C16H17FN2O5/c1-3-23-15(21)13-9(2)18-16(22)19-12(13)8-24-14(20)10-6-4-5-7-11(10)17/h4-7,9H,3,8H2,1-2H3,(H2,18,19,22)
InChIKeyCAKXACZEMOHRIG-UHFFFAOYSA-N
MW336.32 g/mol
LogP1.50
Rot. Bonds5

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

ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4779760) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4779760
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Nameethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2F)NC(=O)NC1C
InChIInChI=1S/C16H17FN2O5/c1-3-23-15(21)13-9(2)18-16(22)19-12(13)8-24-14(20)10-6-4-5-7-11(10)17/h4-7,9H,3,8H2,1-2H3,(H2,18,19,22)
InChIKeyCAKXACZEMOHRIG-UHFFFAOYSA-N
XLogP1.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4779760) is ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccc2F)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CAKXACZEMOHRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-3-23-15(21)13-9(2)18-16(22)19-12(13)8-24-14(20)10-6-4-5-7-11(10)17/h4-7,9H,3,8H2,1-2H3,(H2,18,19,22).
What are the key properties of ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 336.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-fluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4779760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).