N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

C17H17IN6O2S — CID 19148920

IUPACN'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(I)cc3)c2N)cc1
InChIInChI=1S/C17H17IN6O2S/c1-11-2-8-14(9-3-11)27(25,26)24-23-17-15(19)16(20-10-21-17)22-13-6-4-12(18)5-7-13/h2-10,24H,19H2,1H3,(H2,20,21,22,23)
InChIKeyVOQSDQVXLCSRAR-UHFFFAOYSA-N
MW496.33 g/mol
LogP3.02
Rot. Bonds6

About N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 19148920) has the molecular formula C17H17IN6O2S and a molecular weight of 496.33 g/mol. Its IUPAC name is N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID19148920
Molecular FormulaC17H17IN6O2S
Molecular Weight496.33 g/mol
Exact Mass496.02
IUPAC NameN'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(I)cc3)c2N)cc1
InChIInChI=1S/C17H17IN6O2S/c1-11-2-8-14(9-3-11)27(25,26)24-23-17-15(19)16(20-10-21-17)22-13-6-4-12(18)5-7-13/h2-10,24H,19H2,1H3,(H2,20,21,22,23)
InChIKeyVOQSDQVXLCSRAR-UHFFFAOYSA-N
XLogP3.02
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205
N'-[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22543946
N'-[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19147594
N'-[5-amino-6-(pyridin-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19146999
N'-[5-amino-6-(tert-butylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22540338
N'-[5-amino-6-(dimethylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19137000
N'-[5-amino-6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19147120
N'-[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19150282
N'-[5-amino-6-(4-methylphenoxy)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19152107
N'-[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19152143
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23484915

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 19148920) is N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(I)cc3)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is VOQSDQVXLCSRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN6O2S/c1-11-2-8-14(9-3-11)27(25,26)24-23-17-15(19)16(20-10-21-17)22-13-6-4-12(18)5-7-13/h2-10,24H,19H2,1H3,(H2,20,21,22,23).
What are the key properties of N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 496.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 19148920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).