2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone

C24H18N4O — CID 158569619

IUPAC2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
SMILESCc1ncncc1C#Cc1cccc(C(=O)Cc2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/C24H18N4O/c1-18-22(15-26-16-27-18)9-8-19-4-2-6-21(12-19)24(29)14-20-5-3-7-23(13-20)28-11-10-25-17-28/h2-7,10-13,15-17H,14H2,1H3
InChIKeyUXNCWZHUUDCHCH-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.80
Rot. Bonds4

About 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone

2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone (PubChem CID 158569619) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
PubChem CID158569619
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone
SMILESCc1ncncc1C#Cc1cccc(C(=O)Cc2cccc(-n3ccnc3)c2)c1
InChIInChI=1S/C24H18N4O/c1-18-22(15-26-16-27-18)9-8-19-4-2-6-21(12-19)24(29)14-20-5-3-7-23(13-20)28-11-10-25-17-28/h2-7,10-13,15-17H,14H2,1H3
InChIKeyUXNCWZHUUDCHCH-UHFFFAOYSA-N
XLogP3.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(azepan-3-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone
CID 158711828
1-(3-imidazol-1-ylphenyl)propan-2-one
CID 82607597
2-(3-imidazol-1-ylphenyl)-1-thiophen-2-ylethanone;hydrobromide
CID 173193953
ethane;1-[3-[2-(1H-imidazol-5-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1,3-thiazol-5-yl)ethynyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone
CID 162283072
tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
CID 86758213
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-(3-imidazol-1-ylphenyl)benzamide
CID 58945722
3-imidazol-1-yl-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 154748801
2-[3-(imidazol-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone
CID 159744166
1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 159605402
1-[3-(bromomethyl)phenyl]imidazole;hydrobromide
CID 72710327
2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone
CID 159405345
2-[4-chloro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(3-ethynylphenyl)ethanone
CID 58337511

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone (CID 158569619) is 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone is Cc1ncncc1C#Cc1cccc(C(=O)Cc2cccc(-n3ccnc3)c2)c1.
What is the InChIKey of 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone?
The InChIKey is UXNCWZHUUDCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c1-18-22(15-26-16-27-18)9-8-19-4-2-6-21(12-19)24(29)14-20-5-3-7-23(13-20)28-11-10-25-17-28/h2-7,10-13,15-17H,14H2,1H3.
What are the key properties of 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone?
2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone has a molecular weight of 378.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylphenyl)-1-[3-[2-(4-methylpyrimidin-5-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 158569619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).