[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C22H24ClN3O6 — CID 46675731

IUPAC[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2c(C)noc2C(C)C)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O6/c1-5-30-21(28)17-15(10-31-20(27)16-12(4)26-32-19(16)11(2)3)24-22(29)25-18(17)13-6-8-14(23)9-7-13/h6-9,11,18H,5,10H2,1-4H3,(H2,24,25,29)
InChIKeyTXECWSONYSXQLL-UHFFFAOYSA-N
MW461.90 g/mol
LogP3.79
Rot. Bonds7

About [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 46675731) has the molecular formula C22H24ClN3O6 and a molecular weight of 461.90 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID46675731
Molecular FormulaC22H24ClN3O6
Molecular Weight461.90 g/mol
Exact Mass461.14
IUPAC Name[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2c(C)noc2C(C)C)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O6/c1-5-30-21(28)17-15(10-31-20(27)16-12(4)26-32-19(16)11(2)3)24-22(29)25-18(17)13-6-8-14(23)9-7-13/h6-9,11,18H,5,10H2,1-4H3,(H2,24,25,29)
InChIKeyTXECWSONYSXQLL-UHFFFAOYSA-N
XLogP3.79
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55443173
[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-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
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
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
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
[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531478
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 (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41137399

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 46675731) is [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2c(C)noc2C(C)C)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is TXECWSONYSXQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6/c1-5-30-21(28)17-15(10-31-20(27)16-12(4)26-32-19(16)11(2)3)24-22(29)25-18(17)13-6-8-14(23)9-7-13/h6-9,11,18H,5,10H2,1-4H3,(H2,24,25,29).
What are the key properties of [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 461.90 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46675731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).