2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide

C21H28N8O5 — CID 22528417

IUPAC2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
SMILESCC1(C)CC(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C21H28N8O5/c1-20(2)10-14(11-21(3,4)27-20)24-18-17(29(33)34)19(23-12-22-18)26-25-16(30)9-13-5-7-15(8-6-13)28(31)32/h5-8,12,14,27H,9-11H2,1-4H3,(H,25,30)(H2,22,23,24,26)
InChIKeySZEOZELEVAOKIS-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.70
Rot. Bonds8

About 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide

2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide (PubChem CID 22528417) has the molecular formula C21H28N8O5 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
PubChem CID22528417
Molecular FormulaC21H28N8O5
Molecular Weight472.51 g/mol
Exact Mass472.22
IUPAC Name2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
SMILESCC1(C)CC(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])CC(C)(C)N1
InChIInChI=1S/C21H28N8O5/c1-20(2)10-14(11-21(3,4)27-20)24-18-17(29(33)34)19(23-12-22-18)26-25-16(30)9-13-5-7-15(8-6-13)28(31)32/h5-8,12,14,27H,9-11H2,1-4H3,(H,25,30)(H2,22,23,24,26)
InChIKeySZEOZELEVAOKIS-UHFFFAOYSA-N
XLogP2.70
TPSA177.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.70
H-Bond Donors ≤ 54
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

N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23487797
N'-[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537071
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861
6-N-(4-iodophenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 22528376
2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23477993
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002
6-N-(4-butoxyphenyl)-5-nitro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 23495092
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
CID 23481366

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide?
The IUPAC name of 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide (CID 22528417) is 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide?
The canonical SMILES for 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide is CC1(C)CC(Nc2ncnc(NNC(=O)Cc3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])CC(C)(C)N1.
What is the InChIKey of 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide?
The InChIKey is SZEOZELEVAOKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O5/c1-20(2)10-14(11-21(3,4)27-20)24-18-17(29(33)34)19(23-12-22-18)26-25-16(30)9-13-5-7-15(8-6-13)28(31)32/h5-8,12,14,27H,9-11H2,1-4H3,(H,25,30)(H2,22,23,24,26).
What are the key properties of 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide?
2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide has a molecular weight of 472.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 22528417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).