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

C25H22N2O5S — CID 5461404

IUPAC4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O5S/c1-16-21(24(30)32-15-18-6-3-2-4-7-18)22(20-8-5-13-33-20)26-25(31)27(16)14-17-9-11-19(12-10-17)23(28)29/h2-13,22H,14-15H2,1H3,(H,26,31)(H,28,29)
InChIKeyNPMAPWBXLCOYSH-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.73
Rot. Bonds7

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

4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid (PubChem CID 5461404) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
PubChem CID5461404
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N2O5S/c1-16-21(24(30)32-15-18-6-3-2-4-7-18)22(20-8-5-13-33-20)26-25(31)27(16)14-17-9-11-19(12-10-17)23(28)29/h2-13,22H,14-15H2,1H3,(H,26,31)(H,28,29)
InChIKeyNPMAPWBXLCOYSH-UHFFFAOYSA-N
XLogP4.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415
4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461406
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
4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428088
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-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51925266
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
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid (CID 5461404) is 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is NPMAPWBXLCOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-16-21(24(30)32-15-18-6-3-2-4-7-18)22(20-8-5-13-33-20)26-25(31)27(16)14-17-9-11-19(12-10-17)23(28)29/h2-13,22H,14-15H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid?
4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 462.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 5461404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).