[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate

C22H25BrN6O3S — CID 3415395

IUPAC[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNc2cc(N(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C22H25BrN6O3S/c1-15-6-9-18(10-7-15)33(30,31)32-19-11-8-17(23)12-16(19)14-24-27-20-13-21(28(2)3)26-22(25-20)29(4)5/h6-14H,1-5H3,(H,25,26,27)
InChIKeyQSTSIVMRVIBSNC-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.89
Rot. Bonds8

About [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate

[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate (PubChem CID 3415395) has the molecular formula C22H25BrN6O3S and a molecular weight of 533.45 g/mol. Its IUPAC name is [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate
PubChem CID3415395
Molecular FormulaC22H25BrN6O3S
Molecular Weight533.45 g/mol
Exact Mass532.09
IUPAC Name[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNc2cc(N(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C22H25BrN6O3S/c1-15-6-9-18(10-7-15)33(30,31)32-19-11-8-17(23)12-16(19)14-24-27-20-13-21(28(2)3)26-22(25-20)29(4)5/h6-14H,1-5H3,(H,25,26,27)
InChIKeyQSTSIVMRVIBSNC-UHFFFAOYSA-N
XLogP3.89
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-bromo-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126219818
[4-bromo-2-[(2-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217666
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
[4-bromo-2-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126325803
[4-bromo-2-[(Z)-hydroxyiminomethyl]phenyl] 4-chlorobenzenesulfonate
CID 126081877
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126135339
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
[2-[(Z)-[(4,5-diphenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 124529730
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135541690

Frequently Asked Questions

What is the IUPAC name of [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate (CID 3415395) is [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=NNc2cc(N(C)C)nc(N(C)C)n2)cc1.
What is the InChIKey of [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate?
The InChIKey is QSTSIVMRVIBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O3S/c1-15-6-9-18(10-7-15)33(30,31)32-19-11-8-17(23)12-16(19)14-24-27-20-13-21(28(2)3)26-22(25-20)29(4)5/h6-14H,1-5H3,(H,25,26,27).
What are the key properties of [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate?
[2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate has a molecular weight of 533.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2,6-bis(dimethylamino)pyrimidin-4-yl]hydrazinylidene]methyl]-4-bromophenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3415395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).