4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide

C20H13ClN8O5 — CID 22536262

IUPAC4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13ClN8O5/c21-13-7-6-11(9-16(13)28(31)32)20(30)27-26-19-17(29(33)34)18(23-10-24-19)25-15-5-1-4-14-12(15)3-2-8-22-14/h1-10H,(H,27,30)(H2,23,24,25,26)
InChIKeyLSOTUVGQBHKLNI-UHFFFAOYSA-N
MW480.83 g/mol
LogP4.00
Rot. Bonds7

About 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide

4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22536262) has the molecular formula C20H13ClN8O5 and a molecular weight of 480.83 g/mol. Its IUPAC name is 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22536262
Molecular FormulaC20H13ClN8O5
Molecular Weight480.83 g/mol
Exact Mass480.07
IUPAC Name4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13ClN8O5/c21-13-7-6-11(9-16(13)28(31)32)20(30)27-26-19-17(29(33)34)18(23-10-24-19)25-15-5-1-4-14-12(15)3-2-8-22-14/h1-10H,(H,27,30)(H2,23,24,25,26)
InChIKeyLSOTUVGQBHKLNI-UHFFFAOYSA-N
XLogP4.00
TPSA178.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535108
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536631
N'-[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536247
methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528814
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536285
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
2-methoxy-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22536109
N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22536271
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23484906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide (CID 22536262) is 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cccc3ncccc23)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is LSOTUVGQBHKLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN8O5/c21-13-7-6-11(9-16(13)28(31)32)20(30)27-26-19-17(29(33)34)18(23-10-24-19)25-15-5-1-4-14-12(15)3-2-8-22-14/h1-10H,(H,27,30)(H2,23,24,25,26).
What are the key properties of 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide?
4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 480.83 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).