ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H17Cl2N3O5 — CID 8021746

IUPACethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cnc(Cl)c(Cl)c2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C16H17Cl2N3O5/c1-3-10-12(15(23)25-4-2)11(21-16(24)20-10)7-26-14(22)8-5-9(17)13(18)19-6-8/h5-6,10H,3-4,7H2,1-2H3,(H2,20,21,24)/t10-/m1/s1
InChIKeyOHSALKMHIPQHJT-SNVBAGLBSA-N
MW402.23 g/mol
LogP2.45
Rot. Bonds6

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

ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8021746) has the molecular formula C16H17Cl2N3O5 and a molecular weight of 402.23 g/mol. Its IUPAC name is ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8021746
Molecular FormulaC16H17Cl2N3O5
Molecular Weight402.23 g/mol
Exact Mass401.05
IUPAC Nameethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cnc(Cl)c(Cl)c2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C16H17Cl2N3O5/c1-3-10-12(15(23)25-4-2)11(21-16(24)20-10)7-26-14(22)8-5-9(17)13(18)19-6-8/h5-6,10H,3-4,7H2,1-2H3,(H2,20,21,24)/t10-/m1/s1
InChIKeyOHSALKMHIPQHJT-SNVBAGLBSA-N
XLogP2.45
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-4-ethyl-2-oxo-6-(pyrazine-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7985750
[(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 (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
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 (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
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 (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8021746) is ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cnc(Cl)c(Cl)c2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OHSALKMHIPQHJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5/c1-3-10-12(15(23)25-4-2)11(21-16(24)20-10)7-26-14(22)8-5-9(17)13(18)19-6-8/h5-6,10H,3-4,7H2,1-2H3,(H2,20,21,24)/t10-/m1/s1.
What are the key properties of ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 402.23 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8021746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).