4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C15H15BrClFN6O — CID 135453110

IUPAC4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/Nc1ncc(F)c(N2CCNCC2)n1
InChIInChI=1S/C15H15BrClFN6O/c16-10-5-9(13(25)11(17)6-10)7-21-23-15-20-8-12(18)14(22-15)24-3-1-19-2-4-24/h5-8,19,25H,1-4H2,(H,20,22,23)/b21-7+
InChIKeySMEHVGVPQSYCAH-QPSGOUHRSA-N
MW429.68 g/mol
LogP2.59
Rot. Bonds4

About 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 135453110) has the molecular formula C15H15BrClFN6O and a molecular weight of 429.68 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID135453110
Molecular FormulaC15H15BrClFN6O
Molecular Weight429.68 g/mol
Exact Mass428.02
IUPAC Name4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/Nc1ncc(F)c(N2CCNCC2)n1
InChIInChI=1S/C15H15BrClFN6O/c16-10-5-9(13(25)11(17)6-10)7-21-23-15-20-8-12(18)14(22-15)24-3-1-19-2-4-24/h5-8,19,25H,1-4H2,(H,20,22,23)/b21-7+
InChIKeySMEHVGVPQSYCAH-QPSGOUHRSA-N
XLogP2.59
TPSA85.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 52.59
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 135453110) is 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Cl)cc(Br)cc1/C=N/Nc1ncc(F)c(N2CCNCC2)n1.
What is the InChIKey of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is SMEHVGVPQSYCAH-QPSGOUHRSA-N. The full InChI is InChI=1S/C15H15BrClFN6O/c16-10-5-9(13(25)11(17)6-10)7-21-23-15-20-8-12(18)14(22-15)24-3-1-19-2-4-24/h5-8,19,25H,1-4H2,(H,20,22,23)/b21-7+.
What are the key properties of 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 429.68 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135453110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).