3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid

C27H25BrN2O4 — CID 141267071

IUPAC3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)CN(Cc2ccccc2)C(c2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C27H25BrN2O4/c1-2-34-27(33)24-23(26(31)32)18-29(17-19-9-5-3-6-10-19)25(20-11-7-4-8-12-20)30(24)22-15-13-21(28)14-16-22/h3-16,25H,2,17-18H2,1H3,(H,31,32)
InChIKeyTYYAQUBZUYRVOC-UHFFFAOYSA-N
MW521.41 g/mol
LogP5.37
Rot. Bonds7

About 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid

3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 141267071) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid
PubChem CID141267071
Molecular FormulaC27H25BrN2O4
Molecular Weight521.41 g/mol
Exact Mass520.10
IUPAC Name3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid
SMILESCCOC(=O)C1=C(C(=O)O)CN(Cc2ccccc2)C(c2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C27H25BrN2O4/c1-2-34-27(33)24-23(26(31)32)18-29(17-19-9-5-3-6-10-19)25(20-11-7-4-8-12-20)30(24)22-15-13-21(28)14-16-22/h3-16,25H,2,17-18H2,1H3,(H,31,32)
InChIKeyTYYAQUBZUYRVOC-UHFFFAOYSA-N
XLogP5.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
ethyl 2-(4-bromophenyl)-5-oxo-3-phenyl-3,4-dihydropyridazine-6-carboxylate
CID 14531395
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
dimethyl 1,3-bis(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 122374612
ethyl 1-benzyl-5-[[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]triazole-4-carboxylate
CID 167762187
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 6-methyl-1,2,3,4-tetraphenyl-2,4-dihydropyrimidine-5-carboxylate
CID 45064251
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid (CID 141267071) is 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid is CCOC(=O)C1=C(C(=O)O)CN(Cc2ccccc2)C(c2ccccc2)N1c1ccc(Br)cc1.
What is the InChIKey of 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is TYYAQUBZUYRVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-2-34-27(33)24-23(26(31)32)18-29(17-19-9-5-3-6-10-19)25(20-11-7-4-8-12-20)30(24)22-15-13-21(28)14-16-22/h3-16,25H,2,17-18H2,1H3,(H,31,32).
What are the key properties of 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid?
3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 521.41 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-bromophenyl)-6-ethoxycarbonyl-2-phenyl-2,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 141267071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).