2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide

C18H16N8O5 — CID 23481366

IUPAC2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NCc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N8O5/c27-15(8-12-3-5-14(6-4-12)25(28)29)23-24-18-16(26(30)31)17(21-11-22-18)20-10-13-2-1-7-19-9-13/h1-7,9,11H,8,10H2,(H,23,27)(H2,20,21,22,24)
InChIKeyVWNLZHVFGKVCRT-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.99
Rot. Bonds9

About 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide

2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide (PubChem CID 23481366) has the molecular formula C18H16N8O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
PubChem CID23481366
Molecular FormulaC18H16N8O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NCc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16N8O5/c27-15(8-12-3-5-14(6-4-12)25(28)29)23-24-18-16(26(30)31)17(21-11-22-18)20-10-13-2-1-7-19-9-13/h1-7,9,11H,8,10H2,(H,23,27)(H2,20,21,22,24)
InChIKeyVWNLZHVFGKVCRT-UHFFFAOYSA-N
XLogP1.99
TPSA178.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.99
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

N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481347
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481325
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
5-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide?
The IUPAC name of 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide (CID 23481366) is 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide?
The canonical SMILES for 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide is O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NCc2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide?
The InChIKey is VWNLZHVFGKVCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O5/c27-15(8-12-3-5-14(6-4-12)25(28)29)23-24-18-16(26(30)31)17(21-11-22-18)20-10-13-2-1-7-19-9-13/h1-7,9,11H,8,10H2,(H,23,27)(H2,20,21,22,24).
What are the key properties of 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide?
2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide has a molecular weight of 424.38 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 23481366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).