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

C21H18ClFN2O5 — CID 42987720

IUPACethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(F)cc2Cl)NC(=O)NC1c1ccccc1
InChIInChI=1S/C21H18ClFN2O5/c1-2-29-20(27)17-16(11-30-19(26)14-9-8-13(23)10-15(14)22)24-21(28)25-18(17)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H2,24,25,28)
InChIKeyWCKDMNSLJDAFRQ-UHFFFAOYSA-N
MW432.84 g/mol
LogP3.51
Rot. Bonds6

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

ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42987720) has the molecular formula C21H18ClFN2O5 and a molecular weight of 432.84 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42987720
Molecular FormulaC21H18ClFN2O5
Molecular Weight432.84 g/mol
Exact Mass432.09
IUPAC Nameethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(F)cc2Cl)NC(=O)NC1c1ccccc1
InChIInChI=1S/C21H18ClFN2O5/c1-2-29-20(27)17-16(11-30-19(26)14-9-8-13(23)10-15(14)22)24-21(28)25-18(17)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H2,24,25,28)
InChIKeyWCKDMNSLJDAFRQ-UHFFFAOYSA-N
XLogP3.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41189470
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 6-[[2-[methyl(methylsulfonyl)amino]benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24615653
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl (4S)-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41188788
ethyl (4R)-6-[(2-ethoxypyridine-3-carbonyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41152100
ethyl 6-[(2-ethoxypyridine-3-carbonyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4028683
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42987720) is ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(F)cc2Cl)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WCKDMNSLJDAFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O5/c1-2-29-20(27)17-16(11-30-19(26)14-9-8-13(23)10-15(14)22)24-21(28)25-18(17)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H2,24,25,28).
What are the key properties of ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 432.84 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42987720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).