N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide

C20H19FN6O3 — CID 23477804

IUPACN'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
SMILESCCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C20H19FN6O3/c1-3-26(14-8-6-7-13(2)11-14)19-17(27(29)30)18(22-12-23-19)24-25-20(28)15-9-4-5-10-16(15)21/h4-12H,3H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyYJKDTGLLMCZHFG-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.75
Rot. Bonds7

About N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide

N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide (PubChem CID 23477804) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
PubChem CID23477804
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC NameN'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
SMILESCCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C20H19FN6O3/c1-3-26(14-8-6-7-13(2)11-14)19-17(27(29)30)18(22-12-23-19)24-25-20(28)15-9-4-5-10-16(15)21/h4-12H,3H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyYJKDTGLLMCZHFG-UHFFFAOYSA-N
XLogP3.75
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.75
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-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477760
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
2-fluoro-N'-[6-[(4-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23483819
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23478300
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874

Frequently Asked Questions

What is the IUPAC name of N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide (CID 23477804) is N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide is CCN(c1cccc(C)c1)c1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The InChIKey is YJKDTGLLMCZHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-3-26(14-8-6-7-13(2)11-14)19-17(27(29)30)18(22-12-23-19)24-25-20(28)15-9-4-5-10-16(15)21/h4-12H,3H2,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide has a molecular weight of 410.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide is sourced from PubChem (CID 23477804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).