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

C27H23ClN2O5 — CID 5461415

IUPAC4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23ClN2O5/c1-17-23(26(33)35-16-19-5-3-2-4-6-19)24(20-11-13-22(28)14-12-20)29-27(34)30(17)15-18-7-9-21(10-8-18)25(31)32/h2-14,24H,15-16H2,1H3,(H,29,34)(H,31,32)
InChIKeyRURPOEXPJXQNIP-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.32
Rot. Bonds7

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

4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (PubChem CID 5461415) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
PubChem CID5461415
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23ClN2O5/c1-17-23(26(33)35-16-19-5-3-2-4-6-19)24(20-11-13-22(28)14-12-20)29-27(34)30(17)15-18-7-9-21(10-8-18)25(31)32/h2-14,24H,15-16H2,1H3,(H,29,34)(H,31,32)
InChIKeyRURPOEXPJXQNIP-UHFFFAOYSA-N
XLogP5.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461404
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
2-phenylethyl 6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2867594
4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461406
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
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
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (CID 5461415) is 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is RURPOEXPJXQNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-17-23(26(33)35-16-19-5-3-2-4-6-19)24(20-11-13-22(28)14-12-20)29-27(34)30(17)15-18-7-9-21(10-8-18)25(31)32/h2-14,24H,15-16H2,1H3,(H,29,34)(H,31,32).
What are the key properties of 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 490.94 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 5461415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).