4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

C23H22F2N2O6 — CID 51925266

IUPAC4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1ccccc1OC(F)F
InChIInChI=1S/C23H22F2N2O6/c1-3-32-21(30)18-13(2)27(12-14-8-10-15(11-9-14)20(28)29)23(31)26-19(18)16-6-4-5-7-17(16)33-22(24)25/h4-11,19,22H,3,12H2,1-2H3,(H,26,31)(H,28,29)/t19-/m1/s1
InChIKeyWJZDAQSJOUVETK-LJQANCHMSA-N
MW460.43 g/mol
LogP4.09
Rot. Bonds8

About 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (PubChem CID 51925266) has the molecular formula C23H22F2N2O6 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
PubChem CID51925266
Molecular FormulaC23H22F2N2O6
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1ccccc1OC(F)F
InChIInChI=1S/C23H22F2N2O6/c1-3-32-21(30)18-13(2)27(12-14-8-10-15(11-9-14)20(28)29)23(31)26-19(18)16-6-4-5-7-17(16)33-22(24)25/h4-11,19,22H,3,12H2,1-2H3,(H,26,31)(H,28,29)/t19-/m1/s1
InChIKeyWJZDAQSJOUVETK-LJQANCHMSA-N
XLogP4.09
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551
4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461463
4-[[(6R)-6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51666964
4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461406
4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649685
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415
4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461404
2-methoxyethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449006
ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461681

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (CID 51925266) is 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1ccccc1OC(F)F.
What is the InChIKey of 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is WJZDAQSJOUVETK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22F2N2O6/c1-3-32-21(30)18-13(2)27(12-14-8-10-15(11-9-14)20(28)29)23(31)26-19(18)16-6-4-5-7-17(16)33-22(24)25/h4-11,19,22H,3,12H2,1-2H3,(H,26,31)(H,28,29)/t19-/m1/s1.
What are the key properties of 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 460.43 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 51925266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).