3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid

C33H29BrN6O4 — CID 139662358

IUPAC3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid
SMILESCCCCc1nc(C)c(Cc2cccc(C(=O)O)c2)c(=O)n1Cc1ccc2oc(-c3ccc(-c4nn[nH]n4)cc3)c(Br)c2c1
InChIInChI=1S/C33H29BrN6O4/c1-3-4-8-28-35-19(2)25(16-20-6-5-7-24(15-20)33(42)43)32(41)40(28)18-21-9-14-27-26(17-21)29(34)30(44-27)22-10-12-23(13-11-22)31-36-38-39-37-31/h5-7,9-15,17H,3-4,8,16,18H2,1-2H3,(H,42,43)(H,36,37,38,39)
InChIKeyJTGANKDCKGFMAS-UHFFFAOYSA-N
MW653.54 g/mol
LogP6.59
Rot. Bonds10

About 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid

3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid (PubChem CID 139662358) has the molecular formula C33H29BrN6O4 and a molecular weight of 653.54 g/mol. Its IUPAC name is 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid
PubChem CID139662358
Molecular FormulaC33H29BrN6O4
Molecular Weight653.54 g/mol
Exact Mass652.14
IUPAC Name3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid
SMILESCCCCc1nc(C)c(Cc2cccc(C(=O)O)c2)c(=O)n1Cc1ccc2oc(-c3ccc(-c4nn[nH]n4)cc3)c(Br)c2c1
InChIInChI=1S/C33H29BrN6O4/c1-3-4-8-28-35-19(2)25(16-20-6-5-7-24(15-20)33(42)43)32(41)40(28)18-21-9-14-27-26(17-21)29(34)30(44-27)22-10-12-23(13-11-22)31-36-38-39-37-31/h5-7,9-15,17H,3-4,8,16,18H2,1-2H3,(H,42,43)(H,36,37,38,39)
InChIKeyJTGANKDCKGFMAS-UHFFFAOYSA-N
XLogP6.59
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.54
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 67801817
6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 139671562
2-[[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 67880873
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022818
1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 67907600
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893140
2-butyl-5-[3-(3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-6-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 70198243
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid (CID 139662358) is 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid is CCCCc1nc(C)c(Cc2cccc(C(=O)O)c2)c(=O)n1Cc1ccc2oc(-c3ccc(-c4nn[nH]n4)cc3)c(Br)c2c1.
What is the InChIKey of 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid?
The InChIKey is JTGANKDCKGFMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN6O4/c1-3-4-8-28-35-19(2)25(16-20-6-5-7-24(15-20)33(42)43)32(41)40(28)18-21-9-14-27-26(17-21)29(34)30(44-27)22-10-12-23(13-11-22)31-36-38-39-37-31/h5-7,9-15,17H,3-4,8,16,18H2,1-2H3,(H,42,43)(H,36,37,38,39).
What are the key properties of 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid?
3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid has a molecular weight of 653.54 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 139662358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).