2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C18H14Cl2N6O3 — CID 22532415

IUPAC2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N6O3/c1-10-3-2-4-12(7-10)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)13-6-5-11(19)8-14(13)20/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyGOFRKMJKRQMXJX-UHFFFAOYSA-N
MW433.26 g/mol
LogP4.50
Rot. Bonds6

About 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22532415) has the molecular formula C18H14Cl2N6O3 and a molecular weight of 433.26 g/mol. Its IUPAC name is 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22532415
Molecular FormulaC18H14Cl2N6O3
Molecular Weight433.26 g/mol
Exact Mass432.05
IUPAC Name2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H14Cl2N6O3/c1-10-3-2-4-12(7-10)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)13-6-5-11(19)8-14(13)20/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyGOFRKMJKRQMXJX-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

2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379
2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
CID 22536432
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
2-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532638

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22532415) is 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cccc(Nc2ncnc(NNC(=O)c3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is GOFRKMJKRQMXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O3/c1-10-3-2-4-12(7-10)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)13-6-5-11(19)8-14(13)20/h2-9H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[6-(3-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 2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22532415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).