N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide

C17H14ClN7O3 — CID 22534909

IUPACN'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C17H14ClN7O3/c18-13-3-1-11(2-4-13)9-20-15-14(25(27)28)16(22-10-21-15)23-24-17(26)12-5-7-19-8-6-12/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23)
InChIKeyLNFDJJJESXCPPG-UHFFFAOYSA-N
MW399.80 g/mol
LogP2.80
Rot. Bonds7

About N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide

N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide (PubChem CID 22534909) has the molecular formula C17H14ClN7O3 and a molecular weight of 399.80 g/mol. Its IUPAC name is N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
PubChem CID22534909
Molecular FormulaC17H14ClN7O3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC NameN'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C17H14ClN7O3/c18-13-3-1-11(2-4-13)9-20-15-14(25(27)28)16(22-10-21-15)23-24-17(26)12-5-7-19-8-6-12/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23)
InChIKeyLNFDJJJESXCPPG-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

4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481347
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534911
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22536551
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
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
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22535774
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide (CID 22534909) is N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide is O=C(NNc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccncc1.
What is the InChIKey of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
The InChIKey is LNFDJJJESXCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7O3/c18-13-3-1-11(2-4-13)9-20-15-14(25(27)28)16(22-10-21-15)23-24-17(26)12-5-7-19-8-6-12/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23).
What are the key properties of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide 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 N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide is sourced from PubChem (CID 22534909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).