ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H26F2N2O4 — CID 93158280

IUPACethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(F)cc2F)N(CC)C(=O)N[C@@H]1c1ccc(C)cc1C
InChIInChI=1S/C24H26F2N2O4/c1-5-28-19(13-32-20-10-8-16(25)12-18(20)26)21(23(29)31-6-2)22(27-24(28)30)17-9-7-14(3)11-15(17)4/h7-12,22H,5-6,13H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyKIQREJUPCHMCLJ-JOCHJYFZSA-N
MW444.48 g/mol
LogP4.56
Rot. Bonds7

About ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158280) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158280
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Nameethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(F)cc2F)N(CC)C(=O)N[C@@H]1c1ccc(C)cc1C
InChIInChI=1S/C24H26F2N2O4/c1-5-28-19(13-32-20-10-8-16(25)12-18(20)26)21(23(29)31-6-2)22(27-24(28)30)17-9-7-14(3)11-15(17)4/h7-12,22H,5-6,13H2,1-4H3,(H,27,30)/t22-/m1/s1
InChIKeyKIQREJUPCHMCLJ-JOCHJYFZSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236
ethyl (6R)-6-(2-chlorophenyl)-3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158183
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158385
ethyl (6S)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142144
ethyl 3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 46002894
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002930
ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822817
ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822825
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822826
ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158535
4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649620
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158280) is ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(F)cc2F)N(CC)C(=O)N[C@@H]1c1ccc(C)cc1C.
What is the InChIKey of ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KIQREJUPCHMCLJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-5-28-19(13-32-20-10-8-16(25)12-18(20)26)21(23(29)31-6-2)22(27-24(28)30)17-9-7-14(3)11-15(17)4/h7-12,22H,5-6,13H2,1-4H3,(H,27,30)/t22-/m1/s1.
What are the key properties of ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).