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

C23H25ClN2O4 — CID 46002857

IUPACethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccc(C)c2C)N(C)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O4/c1-5-29-22(27)20-18(13-30-19-8-6-7-14(2)15(19)3)26(4)23(28)25-21(20)16-9-11-17(24)12-10-16/h6-12,21H,5,13H2,1-4H3,(H,25,28)
InChIKeyRXMSVBDRMDEBAH-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.55
Rot. Bonds6

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

ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46002857) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46002857
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Nameethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccc(C)c2C)N(C)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O4/c1-5-29-22(27)20-18(13-30-19-8-6-7-14(2)15(19)3)26(4)23(28)25-21(20)16-9-11-17(24)12-10-16/h6-12,21H,5,13H2,1-4H3,(H,25,28)
InChIKeyRXMSVBDRMDEBAH-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149333
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236
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 (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002906
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158564
ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46003108
ethyl (6R)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158249
ethyl (6S)-6-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl 6-(3,5-dimethoxyphenyl)-4-[(2-fluorophenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002963
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 46002857) is ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cccc(C)c2C)N(C)C(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RXMSVBDRMDEBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-5-29-22(27)20-18(13-30-19-8-6-7-14(2)15(19)3)26(4)23(28)25-21(20)16-9-11-17(24)12-10-16/h6-12,21H,5,13H2,1-4H3,(H,25,28).
What are the key properties of ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46002857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).