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

C17H14ClN7O3 — CID 23481347

IUPAC4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCc2cccnc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN7O3/c18-13-5-3-12(4-6-13)17(26)24-23-16-14(25(27)28)15(21-10-22-16)20-9-11-2-1-7-19-8-11/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23)
InChIKeyCPMUBLXDNSZULL-UHFFFAOYSA-N
MW399.80 g/mol
LogP2.80
Rot. Bonds7

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

4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23481347) has the molecular formula C17H14ClN7O3 and a molecular weight of 399.80 g/mol. Its IUPAC name is 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23481347
Molecular FormulaC17H14ClN7O3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCc2cccnc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN7O3/c18-13-5-3-12(4-6-13)17(26)24-23-16-14(25(27)28)15(21-10-22-16)20-9-11-2-1-7-19-8-11/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23)
InChIKeyCPMUBLXDNSZULL-UHFFFAOYSA-N
XLogP2.80
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534911
2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
CID 23481366
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
4-N-(4-chloro-2-methylphenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481224
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide (CID 23481347) is 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCc2cccnc2)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is CPMUBLXDNSZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7O3/c18-13-5-3-12(4-6-13)17(26)24-23-16-14(25(27)28)15(21-10-22-16)20-9-11-2-1-7-19-8-11/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23).
What are the key properties of 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 399.80 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23481347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).