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

C17H19BrN2O5 — CID 7783545

IUPACethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Br)cc2)NC(=O)N[C@H]1CC
InChIInChI=1S/C17H19BrN2O5/c1-3-12-14(16(22)24-4-2)13(20-17(23)19-12)9-25-15(21)10-5-7-11(18)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H2,19,20,23)/t12-/m0/s1
InChIKeyJLOOTQXRDTXRMA-LBPRGKRZSA-N
MW411.25 g/mol
LogP2.51
Rot. Bonds6

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

ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7783545) has the molecular formula C17H19BrN2O5 and a molecular weight of 411.25 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7783545
Molecular FormulaC17H19BrN2O5
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Nameethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Br)cc2)NC(=O)N[C@H]1CC
InChIInChI=1S/C17H19BrN2O5/c1-3-12-14(16(22)24-4-2)13(20-17(23)19-12)9-25-15(21)10-5-7-11(18)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H2,19,20,23)/t12-/m0/s1
InChIKeyJLOOTQXRDTXRMA-LBPRGKRZSA-N
XLogP2.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl 6-[(5-bromofuran-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777672
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8657531
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
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 (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8021746
[(1R)-1-(4-bromophenyl)propyl]-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]azanium
CID 9263360
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl 4-ethyl-6-[(3-methoxy-4-prop-2-enoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18123442

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7783545) is ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(Br)cc2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JLOOTQXRDTXRMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19BrN2O5/c1-3-12-14(16(22)24-4-2)13(20-17(23)19-12)9-25-15(21)10-5-7-11(18)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H2,19,20,23)/t12-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 411.25 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7783545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).