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

C17H15IN6O4S — CID 22533205

IUPACN'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15IN6O4S/c1-11-2-8-14(9-3-11)29(27,28)23-22-17-15(24(25)26)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10,23H,1H3,(H2,19,20,21,22)
InChIKeyVXFAPRFPIZTTBV-UHFFFAOYSA-N
MW526.32 g/mol
LogP3.35
Rot. Bonds7

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

N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 22533205) has the molecular formula C17H15IN6O4S and a molecular weight of 526.32 g/mol. Its IUPAC name is N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID22533205
Molecular FormulaC17H15IN6O4S
Molecular Weight526.32 g/mol
Exact Mass525.99
IUPAC NameN'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15IN6O4S/c1-11-2-8-14(9-3-11)29(27,28)23-22-17-15(24(25)26)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10,23H,1H3,(H2,19,20,21,22)
InChIKeyVXFAPRFPIZTTBV-UHFFFAOYSA-N
XLogP3.35
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.32
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23484915
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19148920
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
N'-[6-[2-(benzenesulfonyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 101253878
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22532306
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
4-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzenesulfonohydrazide
CID 22526100
4-methyl-N'-(5-nitro-6-oxo-1H-pyrimidin-4-yl)benzenesulfonohydrazide
CID 135709638

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 22533205) is N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is VXFAPRFPIZTTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN6O4S/c1-11-2-8-14(9-3-11)29(27,28)23-22-17-15(24(25)26)16(19-10-20-17)21-13-6-4-12(18)5-7-13/h2-10,23H,1H3,(H2,19,20,21,22).
What are the key properties of N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 526.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 22533205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).