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

C25H21N5O4 — CID 22536971

IUPACN'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESCc1ccc(Oc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H21N5O4/c1-17-12-14-20(15-13-17)34-25-22(30(32)33)23(26-16-27-25)28-29-24(31)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H,29,31)(H,26,27,28)
InChIKeyVHCWTAJLDCJHID-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.76
Rot. Bonds8

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

N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (PubChem CID 22536971) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
PubChem CID22536971
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC NameN'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
SMILESCc1ccc(Oc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H21N5O4/c1-17-12-14-20(15-13-17)34-25-22(30(32)33)23(26-16-27-25)28-29-24(31)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H,29,31)(H,26,27,28)
InChIKeyVHCWTAJLDCJHID-UHFFFAOYSA-N
XLogP4.76
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.76
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-ethylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22537013
N'-(6-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)-2,2-diphenylacetohydrazide
CID 23482279
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531951
N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536768
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537087
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The IUPAC name of N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide (CID 22536971) is N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide.
What is the SMILES notation for N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The canonical SMILES for N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is Cc1ccc(Oc2ncnc(NNC(=O)C(c3ccccc3)c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
The InChIKey is VHCWTAJLDCJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-17-12-14-20(15-13-17)34-25-22(30(32)33)23(26-16-27-25)28-29-24(31)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H,29,31)(H,26,27,28).
What are the key properties of N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide?
N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide has a molecular weight of 455.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide is sourced from PubChem (CID 22536971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).