4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide

C18H18N6O4S — CID 22526994

IUPAC4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O4S/c1-13-8-10-15(11-9-13)29(27,28)22-21-17-16(24(25)26)18(20-12-19-17)23(2)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
InChIKeyJIASVIOVDDBPIJ-UHFFFAOYSA-N
MW414.45 g/mol
LogP2.77
Rot. Bonds7

About 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide

4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide (PubChem CID 22526994) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
PubChem CID22526994
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O4S/c1-13-8-10-15(11-9-13)29(27,28)22-21-17-16(24(25)26)18(20-12-19-17)23(2)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
InChIKeyJIASVIOVDDBPIJ-UHFFFAOYSA-N
XLogP2.77
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-(N-methylanilino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19144510
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
4-methyl-N'-[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536936
N'-[6-[2-(benzenesulfonyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 101253878
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22532306
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
4-N-methyl-5-nitro-4-N-phenyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526939
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
The IUPAC name of 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide (CID 22526994) is 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide.
What is the SMILES notation for 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
The canonical SMILES for 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
The InChIKey is JIASVIOVDDBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-13-8-10-15(11-9-13)29(27,28)22-21-17-16(24(25)26)18(20-12-19-17)23(2)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21).
What are the key properties of 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide?
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide has a molecular weight of 414.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide is sourced from PubChem (CID 22526994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).