methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate

C23H20N4O3 — CID 165417178

IUPACmethyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(-c2nccn2CCc2cc(=O)[nH]cn2)cc1
InChIInChI=1S/C23H20N4O3/c1-30-23(29)20-5-3-2-4-19(20)16-6-8-17(9-7-16)22-24-11-13-27(22)12-10-18-14-21(28)26-15-25-18/h2-9,11,13-15H,10,12H2,1H3,(H,25,26,28)
InChIKeyMZNNJTMIHZFIFC-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate

methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate (PubChem CID 165417178) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate
PubChem CID165417178
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namemethyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(-c2nccn2CCc2cc(=O)[nH]cn2)cc1
InChIInChI=1S/C23H20N4O3/c1-30-23(29)20-5-3-2-4-19(20)16-6-8-17(9-7-16)22-24-11-13-27(22)12-10-18-14-21(28)26-15-25-18/h2-9,11,13-15H,10,12H2,1H3,(H,25,26,28)
InChIKeyMZNNJTMIHZFIFC-UHFFFAOYSA-N
XLogP3.33
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(3-bromophenyl)imidazol-1-yl]methyl]benzoate
CID 82561345
methyl 2-triphenylen-2-ylbenzoate
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methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate
CID 175002347
methyl 2-[2-(4-methylphenyl)imidazol-1-yl]acetate
CID 82561175
4-(2-phenylimidazol-1-yl)butanoic acid
CID 15307825
methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate
CID 90560568
methyl 2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90560846
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
methyl 2-(2-oxo-3-phenyl-5-pyridin-2-yl-1H-pyridin-4-yl)benzoate
CID 91528400
methyl 2-[4-[(2-butylimidazol-1-yl)methyl]-2-methoxyphenyl]benzoate
CID 19841101
methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate
CID 169412849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate (CID 165417178) is methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(-c2nccn2CCc2cc(=O)[nH]cn2)cc1.
What is the InChIKey of methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate?
The InChIKey is MZNNJTMIHZFIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-30-23(29)20-5-3-2-4-19(20)16-6-8-17(9-7-16)22-24-11-13-27(22)12-10-18-14-21(28)26-15-25-18/h2-9,11,13-15H,10,12H2,1H3,(H,25,26,28).
What are the key properties of methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate?
methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate has a molecular weight of 400.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]imidazol-2-yl]phenyl]benzoate is sourced from PubChem (CID 165417178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).