4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid

C19H16N6O5 — CID 22535327

IUPAC4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccccc1C(=O)NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N6O5/c1-11-4-2-3-5-14(11)18(26)24-23-17-15(25(29)30)16(20-10-21-17)22-13-8-6-12(7-9-13)19(27)28/h2-10H,1H3,(H,24,26)(H,27,28)(H2,20,21,22,23)
InChIKeyGFFAMNJVHPZPBD-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.89
Rot. Bonds7

About 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22535327) has the molecular formula C19H16N6O5 and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22535327
Molecular FormulaC19H16N6O5
Molecular Weight408.37 g/mol
Exact Mass408.12
IUPAC Name4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccccc1C(=O)NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16N6O5/c1-11-4-2-3-5-14(11)18(26)24-23-17-15(25(29)30)16(20-10-21-17)22-13-8-6-12(7-9-13)19(27)28/h2-10H,1H3,(H,24,26)(H,27,28)(H2,20,21,22,23)
InChIKeyGFFAMNJVHPZPBD-UHFFFAOYSA-N
XLogP2.89
TPSA159.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.89
H-Bond Donors ≤ 54
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'}

Analyze 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533821
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22530676
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22536812
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22535327) is 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid is Cc1ccccc1C(=O)NNc1ncnc(Nc2ccc(C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is GFFAMNJVHPZPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O5/c1-11-4-2-3-5-14(11)18(26)24-23-17-15(25(29)30)16(20-10-21-17)22-13-8-6-12(7-9-13)19(27)28/h2-10H,1H3,(H,24,26)(H,27,28)(H2,20,21,22,23).
What are the key properties of 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 408.37 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22535327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).