1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C26H22N6O2 — CID 160627290

IUPAC1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C)c(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H22N6O2/c1-16-5-6-18(12-24(33)21-10-17(2)23(31-32-27)14-25(21)34)11-20(16)13-26-29-9-7-22(30-26)19-4-3-8-28-15-19/h3-11,14-15,34H,12-13H2,1-2H3
InChIKeyWICYZYWNDLYDSY-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.82
Rot. Bonds7

About 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone

1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 160627290) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID160627290
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C)c(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H22N6O2/c1-16-5-6-18(12-24(33)21-10-17(2)23(31-32-27)14-25(21)34)11-20(16)13-26-29-9-7-22(30-26)19-4-3-8-28-15-19/h3-11,14-15,34H,12-13H2,1-2H3
InChIKeyWICYZYWNDLYDSY-UHFFFAOYSA-N
XLogP5.82
TPSA124.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.82
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
[3-(2-Amino-6-pyridin-4-ylpyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135464298
3-[2-amino-8-(2-fluoro-4-pyridinyl)-7-hydroxyquinazolin-6-yl]-4-methyl-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzamide
CID 136337899
N-[3-(difluoromethyl)phenyl]-3-[7-hydroxy-2-(methylamino)-8-(2-methyl-4-pyridinyl)quinazolin-6-yl]-4-methylbenzamide
CID 136337901
3-[2-amino-8-(2-fluoro-4-pyridinyl)-7-hydroxyquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 136337907
3-[2-amino-7-hydroxy-8-(2-methyl-4-pyridinyl)quinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 136337931
3-(2-amino-7-hydroxy-8-pyridin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 136337941
3-(2-amino-7-hydroxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzamide
CID 136337942
3-[2-amino-8-(2-fluoro-4-pyridinyl)-7-hydroxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 136337943
3-[2-amino-8-(3-fluoro-4-pyridinyl)-7-hydroxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 136337948
3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-hydroxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 136337955

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 160627290) is 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(C)c(N=[N+]=[N-])cc2O)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is WICYZYWNDLYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-16-5-6-18(12-24(33)21-10-17(2)23(31-32-27)14-25(21)34)11-20(16)13-26-29-9-7-22(30-26)19-4-3-8-28-15-19/h3-11,14-15,34H,12-13H2,1-2H3.
What are the key properties of 1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
1-(4-azido-2-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 450.50 g/mol, XLogP of 5.82, 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-hydroxy-5-methylphenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 160627290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).