[2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate

C27H32N6O3S — CID 3975745

IUPAC[2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C27H32N6O3S/c34-37(35,23-13-4-1-5-14-23)36-24-15-7-6-12-22(24)21-28-31-25-20-26(32-16-8-2-9-17-32)30-27(29-25)33-18-10-3-11-19-33/h1,4-7,12-15,20-21H,2-3,8-11,16-19H2,(H,29,30,31)
InChIKeyALLSBOVDSGLGPE-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.67
Rot. Bonds8

About [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate

[2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 3975745) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID3975745
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name[2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccccc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C27H32N6O3S/c34-37(35,23-13-4-1-5-14-23)36-24-15-7-6-12-22(24)21-28-31-25-20-26(32-16-8-2-9-17-32)30-27(29-25)33-18-10-3-11-19-33/h1,4-7,12-15,20-21H,2-3,8-11,16-19H2,(H,29,30,31)
InChIKeyALLSBOVDSGLGPE-UHFFFAOYSA-N
XLogP4.67
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2849982
2-[[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2849890
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
N-[(2,4-dichlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2853645
4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135504388
3-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 5340802
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3504082
N-[(E)-furan-2-ylmethylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 5340113
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine
CID 5340691
N-[(3-methylphenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 4679735
N-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 4273453
4-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135641493

Frequently Asked Questions

What is the IUPAC name of [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 3975745) is [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccccc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1.
What is the InChIKey of [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is ALLSBOVDSGLGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c34-37(35,23-13-4-1-5-14-23)36-24-15-7-6-12-22(24)21-28-31-25-20-26(32-16-8-2-9-17-32)30-27(29-25)33-18-10-3-11-19-33/h1,4-7,12-15,20-21H,2-3,8-11,16-19H2,(H,29,30,31).
What are the key properties of [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 520.66 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 3975745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).