2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide

C21H15FN6O3 — CID 22527560

IUPAC2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C21H15FN6O3/c22-16-10-4-3-9-15(16)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-17-11-5-7-13-6-1-2-8-14(13)17/h1-12H,(H,27,29)(H2,23,24,25,26)
InChIKeyVKWWBWXDNUSEIF-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.18
Rot. Bonds6

About 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide

2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22527560) has the molecular formula C21H15FN6O3 and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22527560
Molecular FormulaC21H15FN6O3
Molecular Weight418.39 g/mol
Exact Mass418.12
IUPAC Name2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C21H15FN6O3/c22-16-10-4-3-9-15(16)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-17-11-5-7-13-6-1-2-8-14(13)17/h1-12H,(H,27,29)(H2,23,24,25,26)
InChIKeyVKWWBWXDNUSEIF-UHFFFAOYSA-N
XLogP4.18
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.18
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'}

Analyze 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535812
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22530819
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22535774
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535789
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
2-fluoro-N'-[6-[(4-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23483819
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22535775

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22527560) is 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cccc3ccccc23)c1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is VKWWBWXDNUSEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O3/c22-16-10-4-3-9-15(16)21(29)27-26-20-18(28(30)31)19(23-12-24-20)25-17-11-5-7-13-6-1-2-8-14(13)17/h1-12H,(H,27,29)(H2,23,24,25,26).
What are the key properties of 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 418.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22527560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).