2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol

C19H17Cl2N5O — CID 135650806

IUPAC2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
SMILESCc1cc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc(NCc2ccccc2)n1
InChIInChI=1S/C19H17Cl2N5O/c1-12-7-17(25-19(24-12)22-10-13-5-3-2-4-6-13)26-23-11-14-8-15(20)9-16(21)18(14)27/h2-9,11,27H,10H2,1H3,(H2,22,24,25,26)/b23-11+
InChIKeyQFICRPXNOJGURQ-FOKLQQMPSA-N
MW402.29 g/mol
LogP4.86
Rot. Bonds6

About 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol

2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol (PubChem CID 135650806) has the molecular formula C19H17Cl2N5O and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
PubChem CID135650806
Molecular FormulaC19H17Cl2N5O
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol
SMILESCc1cc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc(NCc2ccccc2)n1
InChIInChI=1S/C19H17Cl2N5O/c1-12-7-17(25-19(24-12)22-10-13-5-3-2-4-6-13)26-23-11-14-8-15(20)9-16(21)18(14)27/h2-9,11,27H,10H2,1H3,(H2,22,24,25,26)/b23-11+
InChIKeyQFICRPXNOJGURQ-FOKLQQMPSA-N
XLogP4.86
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.86
H-Bond Donors ≤ 53
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

(E)-2-(4-(2-(2-hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-2-yl)phenol
CID 135443066
2-[4-(N'-Benzylidene-hydrazino)-6-methyl-pyrimidin-2-yl]-phenol
CID 135498026
2,4-Dichloro-6-(((6-methylpyridin-2-yl)amino)methyl)phenol
CID 951458
2,4-dichloro-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135439982
2-[(E)-{2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]-4,6-dichlorophenol
CID 135613850
2-[[[2,6-Bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-chlorophenol
CID 2851565
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichloro-phenol
CID 135502271
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride
CID 135502270
4-[(E)-[(3,5-dichloro-2-hydroxyphenyl)methylidene]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide
CID 2796420
2-[(E)-{2-[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene}methyl]-4-chlorophenol
CID 135459087
2-[[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol
CID 135419032
2,4-dichloro-6-[(E)-[[6-methyl-4-(trifluoromethyl)pyridin-2-yl]hydrazinylidene]methyl]phenol
CID 136418659

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol (CID 135650806) is 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol is Cc1cc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
The InChIKey is QFICRPXNOJGURQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H17Cl2N5O/c1-12-7-17(25-19(24-12)22-10-13-5-3-2-4-6-13)26-23-11-14-8-15(20)9-16(21)18(14)27/h2-9,11,27H,10H2,1H3,(H2,22,24,25,26)/b23-11+.
What are the key properties of 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol?
2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol has a molecular weight of 402.29 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(benzylamino)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 135650806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).