4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

C20H19N7O5 — CID 22535099

IUPAC4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(NNC(=O)COc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N7O5/c1-13-7-9-14(10-8-13)20(29)26-25-19-17(27(30)31)18(21-12-22-19)24-23-16(28)11-32-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,23,28)(H,26,29)(H2,21,22,24,25)
InChIKeyCTYTWNYHTKVICT-UHFFFAOYSA-N
MW437.42 g/mol
LogP1.97
Rot. Bonds9

About 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (PubChem CID 22535099) has the molecular formula C20H19N7O5 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
PubChem CID22535099
Molecular FormulaC20H19N7O5
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(NNC(=O)COc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N7O5/c1-13-7-9-14(10-8-13)20(29)26-25-19-17(27(30)31)18(21-12-22-19)24-23-16(28)11-32-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,23,28)(H,26,29)(H2,21,22,24,25)
InChIKeyCTYTWNYHTKVICT-UHFFFAOYSA-N
XLogP1.97
TPSA160.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.97
H-Bond Donors ≤ 54
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

4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487598
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23486595
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535140

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (CID 22535099) is 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is Cc1ccc(C(=O)NNc2ncnc(NNC(=O)COc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The InChIKey is CTYTWNYHTKVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O5/c1-13-7-9-14(10-8-13)20(29)26-25-19-17(27(30)31)18(21-12-22-19)24-23-16(28)11-32-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,23,28)(H,26,29)(H2,21,22,24,25).
What are the key properties of 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide has a molecular weight of 437.42 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).