2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol

C21H21BrN4O2 — CID 135495747

IUPAC2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/Nc2cc(C)nc(-c3ccc(Br)cc3)n2)c(O)c1
InChIInChI=1S/C21H21BrN4O2/c1-3-10-28-18-9-6-16(19(27)12-18)13-23-26-20-11-14(2)24-21(25-20)15-4-7-17(22)8-5-15/h4-9,11-13,27H,3,10H2,1-2H3,(H,24,25,26)/b23-13+
InChIKeyHZCRIIWZMQNDPD-YDZHTSKRSA-N
MW441.33 g/mol
LogP5.15
Rot. Bonds7

About 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol

2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol (PubChem CID 135495747) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol
PubChem CID135495747
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol
SMILESCCCOc1ccc(/C=N/Nc2cc(C)nc(-c3ccc(Br)cc3)n2)c(O)c1
InChIInChI=1S/C21H21BrN4O2/c1-3-10-28-18-9-6-16(19(27)12-18)13-23-26-20-11-14(2)24-21(25-20)15-4-7-17(22)8-5-15/h4-9,11-13,27H,3,10H2,1-2H3,(H,24,25,26)/b23-13+
InChIKeyHZCRIIWZMQNDPD-YDZHTSKRSA-N
XLogP5.15
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.15
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'}

Analyze 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135536503
2,4-dibromo-6-[4-[(2E)-2-[(4-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135536505
2-[[(6-chloro-2-methylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099282
2-[(Z)-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 136714352
4-[(Z)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136690415
2-[[(6-methoxypyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099332
N,6-dimethyl-2-(4-propoxyphenyl)pyrimidin-4-amine
CID 62495443
2-[(Z)-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 135907237
2-[4-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472546
2-[(E)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135504514
2-[(Z)-[(2-benzylsulfanylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 136817653
2-[4-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472541

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol?
The IUPAC name of 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol (CID 135495747) is 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol.
What is the SMILES notation for 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol?
The canonical SMILES for 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol is CCCOc1ccc(/C=N/Nc2cc(C)nc(-c3ccc(Br)cc3)n2)c(O)c1.
What is the InChIKey of 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol?
The InChIKey is HZCRIIWZMQNDPD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-3-10-28-18-9-6-16(19(27)12-18)13-23-26-20-11-14(2)24-21(25-20)15-4-7-17(22)8-5-15/h4-9,11-13,27H,3,10H2,1-2H3,(H,24,25,26)/b23-13+.
What are the key properties of 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol?
2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol has a molecular weight of 441.33 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-5-propoxyphenol is sourced from PubChem (CID 135495747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).