ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H26FN3O7 — CID 42899192

IUPACethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)NC1CC
InChIInChI=1S/C25H26FN3O7/c1-3-17-22(24(32)34-4-2)19(29-25(33)28-17)13-36-23(31)15-9-5-8-12-20(15)35-14-21(30)27-18-11-7-6-10-16(18)26/h5-12,17H,3-4,13-14H2,1-2H3,(H,27,30)(H2,28,29,33)
InChIKeyYHWCFQNNMLCKND-UHFFFAOYSA-N
MW499.50 g/mol
LogP2.91
Rot. Bonds10

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

ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42899192) has the molecular formula C25H26FN3O7 and a molecular weight of 499.50 g/mol. Its IUPAC name is ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42899192
Molecular FormulaC25H26FN3O7
Molecular Weight499.50 g/mol
Exact Mass499.18
IUPAC Nameethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)NC1CC
InChIInChI=1S/C25H26FN3O7/c1-3-17-22(24(32)34-4-2)19(29-25(33)28-17)13-36-23(31)15-9-5-8-12-20(15)35-14-21(30)27-18-11-7-6-10-16(18)26/h5-12,17H,3-4,13-14H2,1-2H3,(H,27,30)(H2,28,29,33)
InChIKeyYHWCFQNNMLCKND-UHFFFAOYSA-N
XLogP2.91
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7602973
ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976212
butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 42970641
ethyl (4R)-6-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7842265
ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31749086
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 30553551
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 724647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42899192) is ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)NC(=O)NC1CC.
What is the InChIKey of ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YHWCFQNNMLCKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O7/c1-3-17-22(24(32)34-4-2)19(29-25(33)28-17)13-36-23(31)15-9-5-8-12-20(15)35-14-21(30)27-18-11-7-6-10-16(18)26/h5-12,17H,3-4,13-14H2,1-2H3,(H,27,30)(H2,28,29,33).
What are the key properties of ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42899192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).