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

C22H20ClN3O6 — CID 46675565

IUPACethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(C(N)=O)cc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O6/c1-2-31-21(29)17-16(11-32-20(28)14-5-3-13(4-6-14)19(24)27)25-22(30)26-18(17)12-7-9-15(23)10-8-12/h3-10,18H,2,11H2,1H3,(H2,24,27)(H2,25,26,30)
InChIKeyKOVKVAWSFYEHQN-UHFFFAOYSA-N
MW457.87 g/mol
LogP2.47
Rot. Bonds7

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

ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46675565) has the molecular formula C22H20ClN3O6 and a molecular weight of 457.87 g/mol. Its IUPAC name is ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46675565
Molecular FormulaC22H20ClN3O6
Molecular Weight457.87 g/mol
Exact Mass457.10
IUPAC Nameethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(C(N)=O)cc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O6/c1-2-31-21(29)17-16(11-32-20(28)14-5-3-13(4-6-14)19(24)27)25-22(30)26-18(17)12-7-9-15(23)10-8-12/h3-10,18H,2,11H2,1H3,(H2,24,27)(H2,25,26,30)
InChIKeyKOVKVAWSFYEHQN-UHFFFAOYSA-N
XLogP2.47
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
ethyl 4-(4-chlorophenyl)-2-oxo-6-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675618
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55327175
ethyl (4S)-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41188788
ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7717042

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46675565) is ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(C(N)=O)cc2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KOVKVAWSFYEHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6/c1-2-31-21(29)17-16(11-32-20(28)14-5-3-13(4-6-14)19(24)27)25-22(30)26-18(17)12-7-9-15(23)10-8-12/h3-10,18H,2,11H2,1H3,(H2,24,27)(H2,25,26,30).
What are the key properties of ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 457.87 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46675565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).