4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol

C19H23BrN6O — CID 135504390

IUPAC4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C19H23BrN6O/c20-15-5-6-16(27)14(11-15)13-21-24-17-12-18(25-7-1-2-8-25)23-19(22-17)26-9-3-4-10-26/h5-6,11-13,27H,1-4,7-10H2,(H,22,23,24)/b21-13+
InChIKeyPPYTWPWOPSVKLI-FYJGNVAPSA-N
MW431.34 g/mol
LogP3.59
Rot. Bonds5

About 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol

4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 135504390) has the molecular formula C19H23BrN6O and a molecular weight of 431.34 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID135504390
Molecular FormulaC19H23BrN6O
Molecular Weight431.34 g/mol
Exact Mass430.11
IUPAC Name4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIInChI=1S/C19H23BrN6O/c20-15-5-6-16(27)14(11-15)13-21-24-17-12-18(25-7-1-2-8-25)23-19(22-17)26-9-3-4-10-26/h5-6,11-13,27H,1-4,7-10H2,(H,22,23,24)/b21-13+
InChIKeyPPYTWPWOPSVKLI-FYJGNVAPSA-N
XLogP3.59
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-{(1E)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-azavinyl}-4-bromophenol
CID 135519992
4-Bromo-2-[[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 3099285
2-[[(2-Methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3099296
3-Hydroxybenzaldehyde (2,6-di-1-pyrrolidinyl-4-pyrimidinyl)hydrazone
CID 9566583
2-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]phenol
CID 135425063
4-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]benzene-1,2-diol
CID 135466643
4-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]phenol
CID 135501763
4-[[[2,6-Bis(1-pyrrolidinyl)-4-pyrimidinyl]hydrazo]methylidene]-2-hydroxy-1-cyclohexa-2,5-dienone
CID 2851225
4-chloro-2-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]phenol
CID 135466642
4-bromo-2-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)phenol
CID 135429610
4-bromo-2-[(E)-[(6-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135822053
N-[(Z)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2,6-dipyrrolidin-1-ylpyrimidin-4-amine
CID 125970837

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 135504390) is 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol is Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1.
What is the InChIKey of 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is PPYTWPWOPSVKLI-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H23BrN6O/c20-15-5-6-16(27)14(11-15)13-21-24-17-12-18(25-7-1-2-8-25)23-19(22-17)26-9-3-4-10-26/h5-6,11-13,27H,1-4,7-10H2,(H,22,23,24)/b21-13+.
What are the key properties of 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 431.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135504390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).