2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide

C21H13Cl2N5O4 — CID 23479972

IUPAC2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc(Oc2cccc3ccccc23)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2N5O4/c22-13-8-9-15(16(23)10-13)20(29)27-26-19-18(28(30)31)21(25-11-24-19)32-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,(H,27,29)(H,24,25,26)
InChIKeyVJJSZWQGTORUDC-UHFFFAOYSA-N
MW470.27 g/mol
LogP5.39
Rot. Bonds6

About 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide

2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide (PubChem CID 23479972) has the molecular formula C21H13Cl2N5O4 and a molecular weight of 470.27 g/mol. Its IUPAC name is 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide
PubChem CID23479972
Molecular FormulaC21H13Cl2N5O4
Molecular Weight470.27 g/mol
Exact Mass469.03
IUPAC Name2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc(Oc2cccc3ccccc23)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2N5O4/c22-13-8-9-15(16(23)10-13)20(29)27-26-19-18(28(30)31)21(25-11-24-19)32-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,(H,27,29)(H,24,25,26)
InChIKeyVJJSZWQGTORUDC-UHFFFAOYSA-N
XLogP5.39
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.27
LogP ≤ 55.39
H-Bond Donors ≤ 52
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-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)naphthalene-1-carbohydrazide
CID 23482270
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22530819
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
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-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478056
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
2-fluoro-N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493858
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337
N-[4-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 23480000
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide (CID 23479972) is 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide is O=C(NNc1ncnc(Oc2cccc3ccccc23)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide?
The InChIKey is VJJSZWQGTORUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O4/c22-13-8-9-15(16(23)10-13)20(29)27-26-19-18(28(30)31)21(25-11-24-19)32-17-7-3-5-12-4-1-2-6-14(12)17/h1-11H,(H,27,29)(H,24,25,26).
What are the key properties of 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide?
2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide has a molecular weight of 470.27 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 23479972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).