4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

C21H19ClN2O5 — CID 5461462

IUPAC4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5/c1-12-17(20(27)29-2)18(14-7-9-16(22)10-8-14)23-21(28)24(12)11-13-3-5-15(6-4-13)19(25)26/h3-10,18H,11H2,1-2H3,(H,23,28)(H,25,26)
InChIKeyDMXFAUACOMIQJG-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.75
Rot. Bonds5

About 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (PubChem CID 5461462) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
PubChem CID5461462
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O5/c1-12-17(20(27)29-2)18(14-7-9-16(22)10-8-14)23-21(28)24(12)11-13-3-5-15(6-4-13)19(25)26/h3-10,18H,11H2,1-2H3,(H,23,28)(H,25,26)
InChIKeyDMXFAUACOMIQJG-UHFFFAOYSA-N
XLogP3.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (CID 5461462) is 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is COC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is DMXFAUACOMIQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12-17(20(27)29-2)18(14-7-9-16(22)10-8-14)23-21(28)24(12)11-13-3-5-15(6-4-13)19(25)26/h3-10,18H,11H2,1-2H3,(H,23,28)(H,25,26).
What are the key properties of 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 414.85 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 5461462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).