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

C17H13ClN6O3 — CID 22532046

IUPACN'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H13ClN6O3/c18-12-8-4-5-9-13(12)21-15-14(24(26)27)16(20-10-19-15)22-23-17(25)11-6-2-1-3-7-11/h1-10H,(H,23,25)(H2,19,20,21,22)
InChIKeyYFWRNLWTZKIUMD-UHFFFAOYSA-N
MW384.78 g/mol
LogP3.54
Rot. Bonds6

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

N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22532046) has the molecular formula C17H13ClN6O3 and a molecular weight of 384.78 g/mol. Its IUPAC name is N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22532046
Molecular FormulaC17H13ClN6O3
Molecular Weight384.78 g/mol
Exact Mass384.07
IUPAC NameN'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H13ClN6O3/c18-12-8-4-5-9-13(12)21-15-14(24(26)27)16(20-10-19-15)22-23-17(25)11-6-2-1-3-7-11/h1-10H,(H,23,25)(H2,19,20,21,22)
InChIKeyYFWRNLWTZKIUMD-UHFFFAOYSA-N
XLogP3.54
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 53.54
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-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535060
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531059
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22532046) is N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is YFWRNLWTZKIUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O3/c18-12-8-4-5-9-13(12)21-15-14(24(26)27)16(20-10-19-15)22-23-17(25)11-6-2-1-3-7-11/h1-10H,(H,23,25)(H2,19,20,21,22).
What are the key properties of N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 384.78 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22532046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).