N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide

C25H22N6O3 — CID 22531951

IUPACN'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESCc1ccccc1Nc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H22N6O3/c1-17-10-8-9-15-20(17)28-23-22(31(33)34)24(27-16-26-23)29-30-25(32)21(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-16,21H,1H3,(H,30,32)(H2,26,27,28,29)
InChIKeyJQEKFDGHPXTKQI-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.71
Rot. Bonds8

About N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide

N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (PubChem CID 22531951) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
PubChem CID22531951
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC NameN'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESCc1ccccc1Nc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C25H22N6O3/c1-17-10-8-9-15-20(17)28-23-22(31(33)34)24(27-16-26-23)29-30-25(32)21(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-16,21H,1H3,(H,30,32)(H2,26,27,28,29)
InChIKeyJQEKFDGHPXTKQI-UHFFFAOYSA-N
XLogP4.71
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22533315
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536976
N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536971
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
N'-[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536977
N'-[6-(3,4-difluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536999
N'-[5-amino-6-(2,5-dimethylanilino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22547096
N'-[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19143355
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536019

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The IUPAC name of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (CID 22531951) is N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.
What is the SMILES notation for N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The canonical SMILES for N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is Cc1ccccc1Nc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The InChIKey is JQEKFDGHPXTKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-17-10-8-9-15-20(17)28-23-22(31(33)34)24(27-16-26-23)29-30-25(32)21(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-16,21H,1H3,(H,30,32)(H2,26,27,28,29).
What are the key properties of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide has a molecular weight of 454.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is sourced from PubChem (CID 22531951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).