N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide

C17H16N6O4S — CID 22531829

IUPACN'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O4S/c1-12-7-9-14(10-8-12)28(26,27)22-21-17-15(23(24)25)16(18-11-19-17)20-13-5-3-2-4-6-13/h2-11,22H,1H3,(H2,18,19,20,21)
InChIKeyOLYUZLJOXPDUHQ-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.74
Rot. Bonds7

About N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide

N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide (PubChem CID 22531829) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
PubChem CID22531829
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC NameN'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide
SMILESCc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N6O4S/c1-12-7-9-14(10-8-12)28(26,27)22-21-17-15(23(24)25)16(18-11-19-17)20-13-5-3-2-4-6-13/h2-11,22H,1H3,(H2,18,19,20,21)
InChIKeyOLYUZLJOXPDUHQ-UHFFFAOYSA-N
XLogP2.74
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
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'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22533205
N'-[6-[2-(benzenesulfonyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 101253878
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23484915
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 22532306
4-methyl-N'-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22536920
4-methyl-N'-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]benzenesulfonohydrazide
CID 22526994
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394

Frequently Asked Questions

What is the IUPAC name of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide?
The IUPAC name of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide (CID 22531829) is N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide.
What is the SMILES notation for N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide?
The canonical SMILES for N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide is Cc1ccc(S(=O)(=O)NNc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide?
The InChIKey is OLYUZLJOXPDUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-12-7-9-14(10-8-12)28(26,27)22-21-17-15(23(24)25)16(18-11-19-17)20-13-5-3-2-4-6-13/h2-11,22H,1H3,(H2,18,19,20,21).
What are the key properties of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide?
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide has a molecular weight of 400.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzenesulfonohydrazide is sourced from PubChem (CID 22531829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).