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

C27H24N2O5 — CID 5461402

IUPAC4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O5/c1-18-23(26(32)34-17-20-8-4-2-5-9-20)24(21-10-6-3-7-11-21)28-27(33)29(18)16-19-12-14-22(15-13-19)25(30)31/h2-15,24H,16-17H2,1H3,(H,28,33)(H,30,31)
InChIKeyWHNONNFVTRBEML-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.67
Rot. Bonds7

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

4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid (PubChem CID 5461402) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
PubChem CID5461402
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O5/c1-18-23(26(32)34-17-20-8-4-2-5-9-20)24(21-10-6-3-7-11-21)28-27(33)29(18)16-19-12-14-22(15-13-19)25(30)31/h2-15,24H,16-17H2,1H3,(H,28,33)(H,30,31)
InChIKeyWHNONNFVTRBEML-UHFFFAOYSA-N
XLogP4.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
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-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
cyclohexylmethyl 3-benzyl-6-(3-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate;ethane
CID 143979794
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid (CID 5461402) is 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is WHNONNFVTRBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-18-23(26(32)34-17-20-8-4-2-5-9-20)24(21-10-6-3-7-11-21)28-27(33)29(18)16-19-12-14-22(15-13-19)25(30)31/h2-15,24H,16-17H2,1H3,(H,28,33)(H,30,31).
What are the key properties of 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 5461402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).