1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one

C27H26BrN7O — CID 54318316

IUPAC1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
SMILESCCCc1cn(-c2c(Br)cccc2CC)c(=O)n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26BrN7O/c1-3-6-21-17-35(25-19(4-2)7-5-8-24(25)28)27(36)34(21)16-18-9-11-20(12-10-18)22-13-14-29-15-23(22)26-30-32-33-31-26/h5,7-15,17H,3-4,6,16H2,1-2H3,(H,30,31,32,33)
InChIKeySPUMZNZRRCAPHO-UHFFFAOYSA-N
MW544.46 g/mol
LogP5.21
Rot. Bonds8

About 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one

1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 54318316) has the molecular formula C27H26BrN7O and a molecular weight of 544.46 g/mol. Its IUPAC name is 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
PubChem CID54318316
Molecular FormulaC27H26BrN7O
Molecular Weight544.46 g/mol
Exact Mass543.14
IUPAC Name1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
SMILESCCCc1cn(-c2c(Br)cccc2CC)c(=O)n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26BrN7O/c1-3-6-21-17-35(25-19(4-2)7-5-8-24(25)28)27(36)34(21)16-18-9-11-20(12-10-18)22-13-14-29-15-23(22)26-30-32-33-31-26/h5,7-15,17H,3-4,6,16H2,1-2H3,(H,30,31,32,33)
InChIKeySPUMZNZRRCAPHO-UHFFFAOYSA-N
XLogP5.21
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-ethylphenyl)-4-propyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54351824
4-butyl-1-(2-ethylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 70277185
1-(2-chlorophenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54476699
1-methyl-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384303
4-butyl-1-phenyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384701
1-(2-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 70279263
1-(2-chloro-6-methylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566813
4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54528619
1-(2-ethylphenyl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-4-propylimidazol-2-one
CID 139699075
4-butyl-1-(2-iodophenyl)-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 67839197
4-pentyl-1-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384550
4-butyl-1-(2-phenylethyl)-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384327

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one (CID 54318316) is 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one is CCCc1cn(-c2c(Br)cccc2CC)c(=O)n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one?
The InChIKey is SPUMZNZRRCAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN7O/c1-3-6-21-17-35(25-19(4-2)7-5-8-24(25)28)27(36)34(21)16-18-9-11-20(12-10-18)22-13-14-29-15-23(22)26-30-32-33-31-26/h5,7-15,17H,3-4,6,16H2,1-2H3,(H,30,31,32,33).
What are the key properties of 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one?
1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 544.46 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-ethylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 54318316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).