N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide

C19H17N5O4 — CID 23479243

IUPACN'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(C)cc(Oc2ncnc(NNC(=O)c3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4/c1-12-8-13(2)10-15(9-12)28-19-16(24(26)27)17(20-11-21-19)22-23-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,25)(H,20,21,22)
InChIKeyJSIAWRGVKXWQQQ-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.55
Rot. Bonds6

About N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide

N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23479243) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23479243
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(C)cc(Oc2ncnc(NNC(=O)c3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4/c1-12-8-13(2)10-15(9-12)28-19-16(24(26)27)17(20-11-21-19)22-23-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,25)(H,20,21,22)
InChIKeyJSIAWRGVKXWQQQ-UHFFFAOYSA-N
XLogP3.55
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.55
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'-(5-nitro-6-phenoxypyrimidin-4-yl)pyridine-4-carbohydrazide
CID 22536554
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-(6-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)pyridine-3-carbohydrazide
CID 23482274
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535593
1-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23479186
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N'-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536971

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23479243) is N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cc(C)cc(Oc2ncnc(NNC(=O)c3ccccc3)c2[N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is JSIAWRGVKXWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-8-13(2)10-15(9-12)28-19-16(24(26)27)17(20-11-21-19)22-23-18(25)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,23,25)(H,20,21,22).
What are the key properties of N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 379.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23479243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).