2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol

C15H17BrClN5O — CID 135502998

IUPAC2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCCN(CC)c1nccc(N/N=C/c2cc(Cl)cc(Br)c2O)n1
InChIInChI=1S/C15H17BrClN5O/c1-3-22(4-2)15-18-6-5-13(20-15)21-19-9-10-7-11(17)8-12(16)14(10)23/h5-9,23H,3-4H2,1-2H3,(H,18,20,21)/b19-9+
InChIKeyKCQBKZOSPQRNAD-DJKKODMXSA-N
MW398.69 g/mol
LogP3.89
Rot. Bonds6

About 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol

2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol (PubChem CID 135502998) has the molecular formula C15H17BrClN5O and a molecular weight of 398.69 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
PubChem CID135502998
Molecular FormulaC15H17BrClN5O
Molecular Weight398.69 g/mol
Exact Mass397.03
IUPAC Name2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
SMILESCCN(CC)c1nccc(N/N=C/c2cc(Cl)cc(Br)c2O)n1
InChIInChI=1S/C15H17BrClN5O/c1-3-22(4-2)15-18-6-5-13(20-15)21-19-9-10-7-11(17)8-12(16)14(10)23/h5-9,23H,3-4H2,1-2H3,(H,18,20,21)/b19-9+
InChIKeyKCQBKZOSPQRNAD-DJKKODMXSA-N
XLogP3.89
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.89
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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Related Compounds

2-bromo-4-chloro-6-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 136914182
2-bromo-4-chloro-6-[(E)-[[4-(difluoromethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 143199924
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 135501463
2-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-chlorophenol
CID 136767839
2-bromo-4-chloro-6-[2-(propylamino)ethyliminomethyl]phenol
CID 135912099
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]methanesulfonamide
CID 727419
5,7-dichloro-2-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]quinolin-8-ol
CID 4566140
2-bromo-4-chloro-6-methanehydrazonoylphenol
CID 136503874
2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 5203294
2,4-dibromo-6-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135717168
2-[[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 5113513
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 136720696

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol (CID 135502998) is 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol is CCN(CC)c1nccc(N/N=C/c2cc(Cl)cc(Br)c2O)n1.
What is the InChIKey of 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
The InChIKey is KCQBKZOSPQRNAD-DJKKODMXSA-N. The full InChI is InChI=1S/C15H17BrClN5O/c1-3-22(4-2)15-18-6-5-13(20-15)21-19-9-10-7-11(17)8-12(16)14(10)23/h5-9,23H,3-4H2,1-2H3,(H,18,20,21)/b19-9+.
What are the key properties of 2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?
2-bromo-4-chloro-6-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol has a molecular weight of 398.69 g/mol, XLogP of 3.89, 6 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-[(E)-[[2-(diethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).