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

C17H20BrN5O — CID 135536456

IUPAC4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCc1nc(N/N=C/c2cc(Br)ccc2O)cc(N2CCCCC2)n1
InChIInChI=1S/C17H20BrN5O/c1-12-20-16(10-17(21-12)23-7-3-2-4-8-23)22-19-11-13-9-14(18)5-6-15(13)24/h5-6,9-11,24H,2-4,7-8H2,1H3,(H,20,21,22)/b19-11+
InChIKeyRUCNHPGTTLIMRQ-YBFXNURJSA-N
MW390.29 g/mol
LogP3.69
Rot. Bonds4

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

4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 135536456) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID135536456
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCc1nc(N/N=C/c2cc(Br)ccc2O)cc(N2CCCCC2)n1
InChIInChI=1S/C17H20BrN5O/c1-12-20-16(10-17(21-12)23-7-3-2-4-8-23)22-19-11-13-9-14(18)5-6-15(13)24/h5-6,9-11,24H,2-4,7-8H2,1H3,(H,20,21,22)/b19-11+
InChIKeyRUCNHPGTTLIMRQ-YBFXNURJSA-N
XLogP3.69
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.69
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

4-bromo-2-[[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2852856
2-[[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 2849890
4-[(E)-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135443121
4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135504388
6-(azepan-1-yl)-N-(4-bromo-2-methylphenyl)-2-methylpyrimidin-4-amine
CID 112876827
4-bromo-2-[(Z)-[(4-methylquinolin-2-yl)hydrazinylidene]methyl]phenol
CID 135504385
4-bromo-2-[(Z)-[[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136919857
N-[(3-methylphenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 4679735
4-bromo-2-[(Z)-[[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136831560
2-methoxy-6-[[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3091862
N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 2849982
4-[(Z)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 136690058

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 135536456) is 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol is Cc1nc(N/N=C/c2cc(Br)ccc2O)cc(N2CCCCC2)n1.
What is the InChIKey of 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is RUCNHPGTTLIMRQ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-12-20-16(10-17(21-12)23-7-3-2-4-8-23)22-19-11-13-9-14(18)5-6-15(13)24/h5-6,9-11,24H,2-4,7-8H2,1H3,(H,20,21,22)/b19-11+.
What are the key properties of 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 390.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135536456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).