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

C19H17BrN2O5S — CID 55428088

IUPAC4-[[6-(5-bromothiophen-2-yl)-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(Br)s1
InChIInChI=1S/C19H17BrN2O5S/c1-10-15(18(25)27-2)16(13-7-8-14(20)28-13)21-19(26)22(10)9-11-3-5-12(6-4-11)17(23)24/h3-8,16H,9H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyUCQIAMUMBTWBBK-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.92
Rot. Bonds5

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

4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (PubChem CID 55428088) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
PubChem CID55428088
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name4-[[6-(5-bromothiophen-2-yl)-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(Br)s1
InChIInChI=1S/C19H17BrN2O5S/c1-10-15(18(25)27-2)16(13-7-8-14(20)28-13)21-19(26)22(10)9-11-3-5-12(6-4-11)17(23)24/h3-8,16H,9H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyUCQIAMUMBTWBBK-UHFFFAOYSA-N
XLogP3.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822068
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-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461404
4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8822076
methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(cyclopropylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 94658087
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
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
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (CID 55428088) is 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(5-bromothiophen-2-yl)-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(Br)s1.
What is the InChIKey of 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is UCQIAMUMBTWBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c1-10-15(18(25)27-2)16(13-7-8-14(20)28-13)21-19(26)22(10)9-11-3-5-12(6-4-11)17(23)24/h3-8,16H,9H2,1-2H3,(H,21,26)(H,23,24).
What are the key properties of 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 465.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 55428088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).