1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C25H20N6O2 — CID 160627289

IUPAC1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H20N6O2/c1-16-4-5-17(12-23(32)21-7-6-20(30-31-26)14-24(21)33)11-19(16)13-25-28-10-8-22(29-25)18-3-2-9-27-15-18/h2-11,14-15,33H,12-13H2,1H3
InChIKeyJGKVLPUUZGNQOL-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.51
Rot. Bonds7

About 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 160627289) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID160627289
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H20N6O2/c1-16-4-5-17(12-23(32)21-7-6-20(30-31-26)14-24(21)33)11-19(16)13-25-28-10-8-22(29-25)18-3-2-9-27-15-18/h2-11,14-15,33H,12-13H2,1H3
InChIKeyJGKVLPUUZGNQOL-UHFFFAOYSA-N
XLogP5.51
TPSA124.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,5-dimethylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide
CID 117972781
N-[4-(5-ethyl-2-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(pyridin-3-ylmethyl)benzamide
CID 127024715
2-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol
CID 77088920
N-[3-[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
CID 135360208
[3-(2-Amino-6-pyridin-4-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135464298
3-[2-amino-7-hydroxy-8-(4-hydroxyphenyl)quinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 136338016
2-Hydroxy-4-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
CID 169123608
4-[[2-(2,6-Diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide
CID 11669792
(4-Acetyl-3-hydroxyanilino)-4-(4-pyridylmethyl)phthalazine
CID 22741970
2-hydroxy-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56962638
6-(2-aminopyrimidin-5-yl)-8-(3-hydroxy-4-methylanilino)-2H-2,7-naphthyridin-1-one
CID 58093835
N-(4-hydroxyphenyl)-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396876

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 160627289) is 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is JGKVLPUUZGNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-16-4-5-17(12-23(32)21-7-6-20(30-31-26)14-24(21)33)11-19(16)13-25-28-10-8-22(29-25)18-3-2-9-27-15-18/h2-11,14-15,33H,12-13H2,1H3.
What are the key properties of 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 436.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2-hydroxyphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 160627289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).