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

C23H24F2N2O6 — CID 93158385

IUPACethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(F)cc2F)N(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24F2N2O6/c1-5-32-22(28)20-16(12-33-17-9-7-14(24)11-15(17)25)27(2)23(29)26-21(20)13-6-8-18(30-3)19(10-13)31-4/h6-11,21H,5,12H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyWDVXNMXJQNIPDZ-NRFANRHFSA-N
MW462.45 g/mol
LogP3.57
Rot. Bonds8

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

ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158385) has the molecular formula C23H24F2N2O6 and a molecular weight of 462.45 g/mol. Its IUPAC name is ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158385
Molecular FormulaC23H24F2N2O6
Molecular Weight462.45 g/mol
Exact Mass462.16
IUPAC Nameethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(F)cc2F)N(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24F2N2O6/c1-5-32-22(28)20-16(12-33-17-9-7-14(24)11-15(17)25)27(2)23(29)26-21(20)13-6-8-18(30-3)19(10-13)31-4/h6-11,21H,5,12H2,1-4H3,(H,26,29)/t21-/m0/s1
InChIKeyWDVXNMXJQNIPDZ-NRFANRHFSA-N
XLogP3.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[(2-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158378
ethyl (6R)-4-[(2-fluorophenoxy)methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 11922368
ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821405
ethyl 6-(3,5-dimethoxyphenyl)-4-[(2-fluorophenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002963
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002906
ethyl 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863468
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl (6R)-6-(3,4-dimethoxyphenyl)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625518
ethyl (6S)-6-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842
ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002857

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158385) is ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(F)cc2F)N(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WDVXNMXJQNIPDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24F2N2O6/c1-5-32-22(28)20-16(12-33-17-9-7-14(24)11-15(17)25)27(2)23(29)26-21(20)13-6-8-18(30-3)19(10-13)31-4/h6-11,21H,5,12H2,1-4H3,(H,26,29)/t21-/m0/s1.
What are the key properties of ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).