N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

C18H18N6O5S — CID 22532306

IUPACN'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1ccccc1Nc1ncnc(NNS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O5S/c1-12-7-9-13(10-8-12)30(27,28)23-22-18-16(24(25)26)17(19-11-20-18)21-14-5-3-4-6-15(14)29-2/h3-11,23H,1-2H3,(H2,19,20,21,22)
InChIKeyFBWWRJBRYSWUJP-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.75
Rot. Bonds8

About N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide

N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (PubChem CID 22532306) has the molecular formula C18H18N6O5S and a molecular weight of 430.45 g/mol. Its IUPAC name is N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
PubChem CID22532306
Molecular FormulaC18H18N6O5S
Molecular Weight430.45 g/mol
Exact Mass430.11
IUPAC NameN'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
SMILESCOc1ccccc1Nc1ncnc(NNS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O5S/c1-12-7-9-13(10-8-12)30(27,28)23-22-18-16(24(25)26)17(19-11-20-18)21-14-5-3-4-6-15(14)29-2/h3-11,23H,1-2H3,(H2,19,20,21,22)
InChIKeyFBWWRJBRYSWUJP-UHFFFAOYSA-N
XLogP2.75
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
CID 22531829
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
N'-[6-[2-(benzenesulfonyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 101253878
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23484915
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide (CID 22532306) is N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is COc1ccccc1Nc1ncnc(NNS(=O)(=O)c2ccc(C)cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
The InChIKey is FBWWRJBRYSWUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5S/c1-12-7-9-13(10-8-12)30(27,28)23-22-18-16(24(25)26)17(19-11-20-18)21-14-5-3-4-6-15(14)29-2/h3-11,23H,1-2H3,(H2,19,20,21,22).
What are the key properties of N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide?
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide has a molecular weight of 430.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 22532306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).