2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol

C21H17N5O2 — CID 135651038

IUPAC2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIInChI=1S/C21H17N5O2/c1-13-18(27)9-8-14(19(13)28)12-23-26-21-16-6-2-3-7-17(16)24-20(25-21)15-5-4-10-22-11-15/h2-12,27-28H,1H3,(H,24,25,26)/b23-12+
InChIKeyJXUPGUKIUPYORV-FSJBWODESA-N
MW371.40 g/mol
LogP3.86
Rot. Bonds4

About 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol

2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135651038) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135651038
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIInChI=1S/C21H17N5O2/c1-13-18(27)9-8-14(19(13)28)12-23-26-21-16-6-2-3-7-17(16)24-20(25-21)15-5-4-10-22-11-15/h2-12,27-28H,1H3,(H,24,25,26)/b23-12+
InChIKeyJXUPGUKIUPYORV-FSJBWODESA-N
XLogP3.86
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methoxy-6-((2-(2-(pyridin-3-yl)quinazolin-4-yl)hydrazono)methyl)phenol
CID 135541840
2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
4-((1E)-2-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}-2-azavinyl)-2-me thylbenzene-1,3-diol
CID 135443092
4-[(E)-{2-[2-(pyridin-3-yl)quinazolin-4-yl]hydrazinylidene}methyl]benzene-1,3-diol
CID 135650675
4-Hydroxy-3-[4-(pyridin-3-ylmethylamino)quinazolin-2-yl]benzonitrile
CID 142747584
4-Hydroxy-3-[4-(pyrazin-2-ylmethylamino)quinazolin-2-yl]benzonitrile
CID 142747615
4-Hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile
CID 156783870
2-[4-[2-[1-(2-Hydroxyphenyl)ethylidene]hydrazinyl]quinazolin-2-yl]phenol
CID 3089339
N-[(2,4-dimethoxyphenyl)methyl]-6-pyridin-3-ylquinazolin-4-amine
CID 3232747
N-[(2,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3235011
2-{4-[(2E)-2-(1-phenylethylidene)hydrazinyl]quinazolin-2-yl}phenol
CID 135442994
4-{[2-(2-Hydroxy-phenyl)-6-methyl-pyrimidin-4-yl]-hydrazonomethyl}-benzene-1,3-diol
CID 135443067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135651038) is 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol is Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O.
What is the InChIKey of 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is JXUPGUKIUPYORV-FSJBWODESA-N. The full InChI is InChI=1S/C21H17N5O2/c1-13-18(27)9-8-14(19(13)28)12-23-26-21-16-6-2-3-7-17(16)24-20(25-21)15-5-4-10-22-11-15/h2-12,27-28H,1H3,(H,24,25,26)/b23-12+.
What are the key properties of 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol?
2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 371.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-[(2-pyridin-3-ylquinazolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135651038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).