ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H22Cl2N2O5 — CID 93158512

IUPACethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2OC)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-4-30-21(27)19-16(12-31-18-8-6-5-7-17(18)29-3)26(2)22(28)25-20(19)14-10-9-13(23)11-15(14)24/h5-11,20H,4,12H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyNIIBIRPEJDRSAJ-HXUWFJFHSA-N
MW465.33 g/mol
LogP4.59
Rot. Bonds7

About ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158512) has the molecular formula C22H22Cl2N2O5 and a molecular weight of 465.33 g/mol. Its IUPAC name is ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158512
Molecular FormulaC22H22Cl2N2O5
Molecular Weight465.33 g/mol
Exact Mass464.09
IUPAC Nameethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2OC)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-4-30-21(27)19-16(12-31-18-8-6-5-7-17(18)29-3)26(2)22(28)25-20(19)14-10-9-13(23)11-15(14)24/h5-11,20H,4,12H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyNIIBIRPEJDRSAJ-HXUWFJFHSA-N
XLogP4.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6S)-6-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl 4-[(3-chlorophenoxy)methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002996
ethyl 6-(2,4-dichlorophenyl)-3-methyl-4-[[methyl(propyl)amino]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821471
ethyl (6R)-6-(2,4-dichlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138914
ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158274
ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002857
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 6-(3,5-dimethoxyphenyl)-4-[(2-fluorophenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002963
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158385
ethyl (6R)-4-[(2-fluorophenoxy)methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 11922368
ethyl (6R)-6-(2-chlorophenyl)-3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158183

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158512) is ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccccc2OC)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NIIBIRPEJDRSAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-4-30-21(27)19-16(12-31-18-8-6-5-7-17(18)29-3)26(2)22(28)25-20(19)14-10-9-13(23)11-15(14)24/h5-11,20H,4,12H2,1-3H3,(H,25,28)/t20-/m1/s1.
What are the key properties of ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 465.33 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).