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

C21H19ClN2O5 — CID 5461463

IUPAC4-[[6-(2-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)NC1c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-12-17(20(27)29-2)18(15-5-3-4-6-16(15)22)23-21(28)24(12)11-13-7-9-14(10-8-13)19(25)26/h3-10,18H,11H2,1-2H3,(H,23,28)(H,25,26)
InChIKeyORGBJWNQTJUKDV-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.75
Rot. Bonds5

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

4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (PubChem CID 5461463) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
PubChem CID5461463
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name4-[[6-(2-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)NC1c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O5/c1-12-17(20(27)29-2)18(15-5-3-4-6-16(15)22)23-21(28)24(12)11-13-7-9-14(10-8-13)19(25)26/h3-10,18H,11H2,1-2H3,(H,23,28)(H,25,26)
InChIKeyORGBJWNQTJUKDV-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

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

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Related Compounds

4-[[(6R)-6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51666964
methyl (6S)-6-(2-chlorophenyl)-4-methyl-3-(2-methylpropyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955320
(6S)-5-acetyl-3-benzyl-6-(2-chlorophenyl)-4-methyl-1,6-dihydropyrimidin-2-one
CID 6990709
4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428088
4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51925266
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (CID 5461463) is 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(2-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)NC1c1ccccc1Cl.
What is the InChIKey of 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is ORGBJWNQTJUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12-17(20(27)29-2)18(15-5-3-4-6-16(15)22)23-21(28)24(12)11-13-7-9-14(10-8-13)19(25)26/h3-10,18H,11H2,1-2H3,(H,23,28)(H,25,26).
What are the key properties of 4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
4-[[6-(2-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-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 5461463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).