N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide

C18H15ClN6O3 — CID 22532517

IUPACN'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN6O3/c1-11-5-2-3-8-14(11)18(26)24-23-17-15(25(27)28)16(20-10-21-17)22-13-7-4-6-12(19)9-13/h2-10H,1H3,(H,24,26)(H2,20,21,22,23)
InChIKeyLXXOBEPCBOPHBR-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.85
Rot. Bonds6

About N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide

N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide (PubChem CID 22532517) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
PubChem CID22532517
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC NameN'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN6O3/c1-11-5-2-3-8-14(11)18(26)24-23-17-15(25(27)28)16(20-10-21-17)22-13-7-4-6-12(19)9-13/h2-10H,1H3,(H,24,26)(H2,20,21,22,23)
InChIKeyLXXOBEPCBOPHBR-UHFFFAOYSA-N
XLogP3.85
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.85
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

2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The IUPAC name of N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide (CID 22532517) is N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The canonical SMILES for N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide is Cc1ccccc1C(=O)NNc1ncnc(Nc2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The InChIKey is LXXOBEPCBOPHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3/c1-11-5-2-3-8-14(11)18(26)24-23-17-15(25(27)28)16(20-10-21-17)22-13-7-4-6-12(19)9-13/h2-10H,1H3,(H,24,26)(H2,20,21,22,23).
What are the key properties of N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide has a molecular weight of 398.81 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide is sourced from PubChem (CID 22532517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).