ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H27ClN2O6 — CID 2537811

IUPACethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCCOc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C24H27ClN2O6/c1-5-31-23(28)21-15(2)27(3)24(29)26-22(21)16-10-11-19(20(14-16)30-4)33-13-12-32-18-9-7-6-8-17(18)25/h6-11,14,22H,5,12-13H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyCURWARBDCHISPS-QFIPXVFZSA-N
MW474.94 g/mol
LogP4.34
Rot. Bonds9

About ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2537811) has the molecular formula C24H27ClN2O6 and a molecular weight of 474.94 g/mol. Its IUPAC name is ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2537811
Molecular FormulaC24H27ClN2O6
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC Nameethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCCOc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C24H27ClN2O6/c1-5-31-23(28)21-15(2)27(3)24(29)26-22(21)16-10-11-19(20(14-16)30-4)33-13-12-32-18-9-7-6-8-17(18)25/h6-11,14,22H,5,12-13H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyCURWARBDCHISPS-QFIPXVFZSA-N
XLogP4.34
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863468
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2882499
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149333
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-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl (6R)-6-(4-benzoyloxy-3-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1047803
ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821405
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2537811) is ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCCOc2ccccc2Cl)c(OC)c1.
What is the InChIKey of ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CURWARBDCHISPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN2O6/c1-5-31-23(28)21-15(2)27(3)24(29)26-22(21)16-10-11-19(20(14-16)30-4)33-13-12-32-18-9-7-6-8-17(18)25/h6-11,14,22H,5,12-13H2,1-4H3,(H,26,29)/t22-/m0/s1.
What are the key properties of ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 474.94 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2537811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).