4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol

C21H28N6O2 — CID 135504388

IUPAC4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1
InChIInChI=1S/C21H28N6O2/c28-17-8-7-16(18(29)13-17)15-22-25-19-14-20(26-9-3-1-4-10-26)24-21(23-19)27-11-5-2-6-12-27/h7-8,13-15,28-29H,1-6,9-12H2,(H,23,24,25)/b22-15+
InChIKeyYGRUJSFQNBARLB-PXLXIMEGSA-N
MW396.50 g/mol
LogP3.31
Rot. Bonds5

About 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135504388) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135504388
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1
InChIInChI=1S/C21H28N6O2/c28-17-8-7-16(18(29)13-17)15-22-25-19-14-20(26-9-3-1-4-10-26)24-21(23-19)27-11-5-2-6-12-27/h7-8,13-15,28-29H,1-6,9-12H2,(H,23,24,25)/b22-15+
InChIKeyYGRUJSFQNBARLB-PXLXIMEGSA-N
XLogP3.31
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2849890
4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 136744794
3-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 5340802
N-[(2,4-dichlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2853645
N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2849982
4-[(E)-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135443121
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine
CID 5340691
4-[(E)-[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135501770
4-bromo-2-[[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2852856
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
4-[(Z)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 136690058
4-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135641493

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 135504388) is 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1.
What is the InChIKey of 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is YGRUJSFQNBARLB-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H28N6O2/c28-17-8-7-16(18(29)13-17)15-22-25-19-14-20(26-9-3-1-4-10-26)24-21(23-19)27-11-5-2-6-12-27/h7-8,13-15,28-29H,1-6,9-12H2,(H,23,24,25)/b22-15+.
What are the key properties of 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 396.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135504388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).