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

C22H22Cl2N2O4 — CID 93158274

IUPACethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cc(Cl)ccc2Cl)N(C)C(=O)N[C@H]1c1cccc(C)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-4-29-21(27)19-17(12-30-18-11-15(23)8-9-16(18)24)26(3)22(28)25-20(19)14-7-5-6-13(2)10-14/h5-11,20H,4,12H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyYBDNGSHMXAFDBF-FQEVSTJZSA-N
MW449.33 g/mol
LogP4.89
Rot. Bonds6

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

ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158274) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158274
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Nameethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cc(Cl)ccc2Cl)N(C)C(=O)N[C@H]1c1cccc(C)c1
InChIInChI=1S/C22H22Cl2N2O4/c1-4-29-21(27)19-17(12-30-18-11-15(23)8-9-16(18)24)26(3)22(28)25-20(19)14-7-5-6-13(2)10-14/h5-11,20H,4,12H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyYBDNGSHMXAFDBF-FQEVSTJZSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149333
ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002857
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl 4-[[ethyl(methyl)amino]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821595
ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158350
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
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-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446
ethyl (6R)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158249
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835362
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158274) is ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cc(Cl)ccc2Cl)N(C)C(=O)N[C@H]1c1cccc(C)c1.
What is the InChIKey of ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YBDNGSHMXAFDBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-4-29-21(27)19-17(12-30-18-11-15(23)8-9-16(18)24)26(3)22(28)25-20(19)14-7-5-6-13(2)10-14/h5-11,20H,4,12H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).