1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C24H24N6O5 — CID 22537017

IUPAC1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N6O5/c31-23(19(16-7-3-1-4-8-16)17-9-5-2-6-10-17)28-27-21-20(30(34)35)22(26-15-25-21)29-13-11-18(12-14-29)24(32)33/h1-10,15,18-19H,11-14H2,(H,28,31)(H,32,33)(H,25,26,27)
InChIKeyPOEQMSHXTOWHMX-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.96
Rot. Bonds8

About 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 22537017) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID22537017
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H24N6O5/c31-23(19(16-7-3-1-4-8-16)17-9-5-2-6-10-17)28-27-21-20(30(34)35)22(26-15-25-21)29-13-11-18(12-14-29)24(32)33/h1-10,15,18-19H,11-14H2,(H,28,31)(H,32,33)(H,25,26,27)
InChIKeyPOEQMSHXTOWHMX-UHFFFAOYSA-N
XLogP2.96
TPSA150.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.96
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'}

Analyze 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N'-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 23490177
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22536380
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 69377070
N'-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-2,2-diphenylacetohydrazide
CID 19137361
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
N'-[5-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19137910
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
2-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 22537017) is 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is POEQMSHXTOWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5/c31-23(19(16-7-3-1-4-8-16)17-9-5-2-6-10-17)28-27-21-20(30(34)35)22(26-15-25-21)29-13-11-18(12-14-29)24(32)33/h1-10,15,18-19H,11-14H2,(H,28,31)(H,32,33)(H,25,26,27).
What are the key properties of 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22537017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).