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

C19H16ClFN2O6 — CID 43015744

IUPACethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2F)NC(=O)NC1c1ccco1
InChIInChI=1S/C19H16ClFN2O6/c1-2-27-18(25)15-13(22-19(26)23-16(15)14-4-3-7-28-14)9-29-17(24)11-6-5-10(20)8-12(11)21/h3-8,16H,2,9H2,1H3,(H2,22,23,26)
InChIKeyBXNQHWAMTAHQKH-UHFFFAOYSA-N
MW422.80 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 43015744) has the molecular formula C19H16ClFN2O6 and a molecular weight of 422.80 g/mol. Its IUPAC name is ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID43015744
Molecular FormulaC19H16ClFN2O6
Molecular Weight422.80 g/mol
Exact Mass422.07
IUPAC Nameethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2F)NC(=O)NC1c1ccco1
InChIInChI=1S/C19H16ClFN2O6/c1-2-27-18(25)15-13(22-19(26)23-16(15)14-4-3-7-28-14)9-29-17(24)11-6-5-10(20)8-12(11)21/h3-8,16H,2,9H2,1H3,(H2,22,23,26)
InChIKeyBXNQHWAMTAHQKH-UHFFFAOYSA-N
XLogP3.10
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55730036
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46609077
ethyl (4R)-6-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27866583
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 22108019
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8638515
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 43015744) is ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(Cl)cc2F)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BXNQHWAMTAHQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O6/c1-2-27-18(25)15-13(22-19(26)23-16(15)14-4-3-7-28-14)9-29-17(24)11-6-5-10(20)8-12(11)21/h3-8,16H,2,9H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 43015744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).