4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C18H14Cl2N6O3 — CID 23485321

IUPAC4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14Cl2N6O3/c1-10-2-7-13(8-14(10)20)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyFTIMYWMWFVDBFU-UHFFFAOYSA-N
MW433.26 g/mol
LogP4.50
Rot. Bonds6

About 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23485321) has the molecular formula C18H14Cl2N6O3 and a molecular weight of 433.26 g/mol. Its IUPAC name is 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23485321
Molecular FormulaC18H14Cl2N6O3
Molecular Weight433.26 g/mol
Exact Mass432.05
IUPAC Name4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14Cl2N6O3/c1-10-2-7-13(8-14(10)20)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyFTIMYWMWFVDBFU-UHFFFAOYSA-N
XLogP4.50
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 54.50
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

4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23484906
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23485345
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23485321) is 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1ccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is FTIMYWMWFVDBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O3/c1-10-2-7-13(8-14(10)20)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 433.26 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23485321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).