ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H23ClN2O4 — CID 46149333

IUPACethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2Cl)N(C)C(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C22H23ClN2O4/c1-4-28-21(26)19-17(13-29-18-8-6-5-7-16(18)23)25(3)22(27)24-20(19)15-11-9-14(2)10-12-15/h5-12,20H,4,13H2,1-3H3,(H,24,27)
InChIKeyHRGPUEXCMPCYII-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.24
Rot. Bonds6

About ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46149333) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46149333
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Nameethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2Cl)N(C)C(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C22H23ClN2O4/c1-4-28-21(26)19-17(13-29-18-8-6-5-7-16(18)23)25(3)22(27)24-20(19)15-11-9-14(2)10-12-15/h5-12,20H,4,13H2,1-3H3,(H,24,27)
InChIKeyHRGPUEXCMPCYII-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002857
ethyl (6S)-6-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158274
ethyl (6R)-4-[(2-fluorophenoxy)methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 11922368
ethyl (6R)-4-[(2-chlorophenoxy)methyl]-3-ethyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158583
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236
ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158433
ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158350
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[(2-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158378
ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537811
ethyl 6-(3,5-dimethoxyphenyl)-4-[(2-fluorophenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 46149333) is ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccccc2Cl)N(C)C(=O)NC1c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HRGPUEXCMPCYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-28-21(26)19-17(13-29-18-8-6-5-7-16(18)23)25(3)22(27)24-20(19)15-11-9-14(2)10-12-15/h5-12,20H,4,13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46149333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).