ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H23ClN2O5 — CID 8589404

IUPACethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H23ClN2O5/c1-3-14-16(17(24)27-4-2)15(23-19(26)22-14)11-28-18(25)20(9-10-20)12-5-7-13(21)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyBVZPFHYNIGMTHQ-AWEZNQCLSA-N
MW406.87 g/mol
LogP2.82
Rot. Bonds7

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

ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8589404) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8589404
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Nameethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H23ClN2O5/c1-3-14-16(17(24)27-4-2)15(23-19(26)22-14)11-28-18(25)20(9-10-20)12-5-7-13(21)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H2,22,23,26)/t14-/m0/s1
InChIKeyBVZPFHYNIGMTHQ-AWEZNQCLSA-N
XLogP2.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137
(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23310488

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8589404) is ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2(c3ccc(Cl)cc3)CC2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BVZPFHYNIGMTHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-3-14-16(17(24)27-4-2)15(23-19(26)22-14)11-28-18(25)20(9-10-20)12-5-7-13(21)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3,(H2,22,23,26)/t14-/m0/s1.
What are the key properties of ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[1-(4-chlorophenyl)cyclopropanecarbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8589404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).