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

C15H14BrClFN5O — CID 171131812

IUPAC2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Cl)cc1C=NNc1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H14BrClFN5O/c16-11-6-10(17)5-9(13(11)24)7-20-22-15-19-8-12(18)14(21-15)23-3-1-2-4-23/h5-8,24H,1-4H2,(H,19,21,22)
InChIKeyNTCXMLBELDYNSM-UHFFFAOYSA-N
MW414.67 g/mol
LogP3.78
Rot. Bonds4

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

2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 171131812) has the molecular formula C15H14BrClFN5O and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID171131812
Molecular FormulaC15H14BrClFN5O
Molecular Weight414.67 g/mol
Exact Mass413.01
IUPAC Name2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESOc1c(Br)cc(Cl)cc1C=NNc1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H14BrClFN5O/c16-11-6-10(17)5-9(13(11)24)7-20-22-15-19-8-12(18)14(21-15)23-3-1-2-4-23/h5-8,24H,1-4H2,(H,19,21,22)
InChIKeyNTCXMLBELDYNSM-UHFFFAOYSA-N
XLogP3.78
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 171131812) is 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Br)cc(Cl)cc1C=NNc1ncc(F)c(N2CCCC2)n1.
What is the InChIKey of 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is NTCXMLBELDYNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFN5O/c16-11-6-10(17)5-9(13(11)24)7-20-22-15-19-8-12(18)14(21-15)23-3-1-2-4-23/h5-8,24H,1-4H2,(H,19,21,22).
What are the key properties of 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 414.67 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 171131812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).