3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid

C24H18BrClN6O4 — CID 67892950

IUPAC3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
SMILESCCCc1nc(=O)c(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C24H18BrClN6O4/c1-2-5-17-27-23(33)19(26)20(24(34)35)32(17)11-12-8-9-16-15(10-12)18(25)21(36-16)13-6-3-4-7-14(13)22-28-30-31-29-22/h3-4,6-10H,2,5,11H2,1H3,(H,34,35)(H,28,29,30,31)
InChIKeyYMRKMHZGCZJNJR-UHFFFAOYSA-N
MW569.80 g/mol
LogP4.95
Rot. Bonds7

About 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid (PubChem CID 67892950) has the molecular formula C24H18BrClN6O4 and a molecular weight of 569.80 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
PubChem CID67892950
Molecular FormulaC24H18BrClN6O4
Molecular Weight569.80 g/mol
Exact Mass568.03
IUPAC Name3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
SMILESCCCc1nc(=O)c(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C24H18BrClN6O4/c1-2-5-17-27-23(33)19(26)20(24(34)35)32(17)11-12-8-9-16-15(10-12)18(25)21(36-16)13-6-3-4-7-14(13)22-28-30-31-29-22/h3-4,6-10H,2,5,11H2,1H3,(H,34,35)(H,28,29,30,31)
InChIKeyYMRKMHZGCZJNJR-UHFFFAOYSA-N
XLogP4.95
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.80
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid with MolForge

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Related Compounds

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-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
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
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-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
CID 19026329
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
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
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893007
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
2-[1-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-methyl-5-oxo-4H-imidazol-4-yl]acetic acid
CID 57226472
[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl 2-(2-butyl-4-chloro-1H-imidazol-5-yl)acetate
CID 67822751
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid?
The IUPAC name of 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) is 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid?
The canonical SMILES for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid is CCCc1nc(=O)c(Cl)c(C(=O)O)n1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid?
The InChIKey is YMRKMHZGCZJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN6O4/c1-2-5-17-27-23(33)19(26)20(24(34)35)32(17)11-12-8-9-16-15(10-12)18(25)21(36-16)13-6-3-4-7-14(13)22-28-30-31-29-22/h3-4,6-10H,2,5,11H2,1H3,(H,34,35)(H,28,29,30,31).
What are the key properties of 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid?
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid has a molecular weight of 569.80 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 67892950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).