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

C26H23N5O4 — CID 22537013

IUPACN'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESCCc1ccc(Oc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23N5O4/c1-2-18-13-15-21(16-14-18)35-26-23(31(33)34)24(27-17-28-26)29-30-25(32)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22H,2H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyLEMULZSARRALAF-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.01
Rot. Bonds9

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

N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (PubChem CID 22537013) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
PubChem CID22537013
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC NameN'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESCCc1ccc(Oc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C26H23N5O4/c1-2-18-13-15-21(16-14-18)35-26-23(31(33)34)24(27-17-28-26)29-30-25(32)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22H,2H2,1H3,(H,30,32)(H,27,28,29)
InChIKeyLEMULZSARRALAF-UHFFFAOYSA-N
XLogP5.01
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
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-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536971
N'-(6-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)-2,2-diphenylacetohydrazide
CID 23482279
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537087
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531951
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
N'-(5-nitro-6-phenoxypyrimidin-4-yl)pyridine-4-carbohydrazide
CID 22536554

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The IUPAC name of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (CID 22537013) is N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.
What is the SMILES notation for N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The canonical SMILES for N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is CCc1ccc(Oc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The InChIKey is LEMULZSARRALAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c1-2-18-13-15-21(16-14-18)35-26-23(31(33)34)24(27-17-28-26)29-30-25(32)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22H,2H2,1H3,(H,30,32)(H,27,28,29).
What are the key properties of N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide has a molecular weight of 469.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is sourced from PubChem (CID 22537013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).