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

C21H20ClN3O6 — CID 43035875

IUPACethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccnc(Cl)c2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C21H20ClN3O6/c1-3-30-20(27)17-15(11-31-19(26)13-8-9-23-16(22)10-13)24-21(28)25-18(17)12-4-6-14(29-2)7-5-12/h4-10,18H,3,11H2,1-2H3,(H2,24,25,28)
InChIKeyDTLVVETUHJRMQF-UHFFFAOYSA-N
MW445.86 g/mol
LogP2.77
Rot. Bonds7

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

ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 43035875) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID43035875
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Nameethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccnc(Cl)c2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C21H20ClN3O6/c1-3-30-20(27)17-15(11-31-19(26)13-8-9-23-16(22)10-13)24-21(28)25-18(17)12-4-6-14(29-2)7-5-12/h4-10,18H,3,11H2,1-2H3,(H2,24,25,28)
InChIKeyDTLVVETUHJRMQF-UHFFFAOYSA-N
XLogP2.77
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
[5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46574534
ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55701636
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 6-[[2-(2-ethoxyphenoxy)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43028285
ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
ethyl 6-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564762

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 43035875) is ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccnc(Cl)c2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DTLVVETUHJRMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-3-30-20(27)17-15(11-31-19(26)13-8-9-23-16(22)10-13)24-21(28)25-18(17)12-4-6-14(29-2)7-5-12/h4-10,18H,3,11H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 445.86 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloropyridine-4-carbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 43035875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).