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

C18H16N6O3 — CID 22531806

IUPACN'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O3/c1-12-7-9-13(10-8-12)18(25)23-22-17-15(24(26)27)16(19-11-20-17)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,23,25)(H2,19,20,21,22)
InChIKeyPYQZHJIQYYEEIE-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.19
Rot. Bonds6

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

N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide (PubChem CID 22531806) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
PubChem CID22531806
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC NameN'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O3/c1-12-7-9-13(10-8-12)18(25)23-22-17-15(24(26)27)16(19-11-20-17)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,23,25)(H2,19,20,21,22)
InChIKeyPYQZHJIQYYEEIE-UHFFFAOYSA-N
XLogP3.19
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
4-N-(4-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 22531784
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535088
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497

Frequently Asked Questions

What is the IUPAC name of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide?
The IUPAC name of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide (CID 22531806) is N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide.
What is the SMILES notation for N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide?
The canonical SMILES for N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide?
The InChIKey is PYQZHJIQYYEEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c1-12-7-9-13(10-8-12)18(25)23-22-17-15(24(26)27)16(19-11-20-17)21-14-5-3-2-4-6-14/h2-11H,1H3,(H,23,25)(H2,19,20,21,22).
What are the key properties of N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide?
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide has a molecular weight of 364.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide is sourced from PubChem (CID 22531806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).