methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

C19H15FN6O5 — CID 22533720

IUPACmethyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN6O5/c1-31-19(28)12-4-8-14(9-5-12)23-16-15(26(29)30)17(22-10-21-16)24-25-18(27)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyVYYUCHFGBKJETC-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533720) has the molecular formula C19H15FN6O5 and a molecular weight of 426.36 g/mol. Its IUPAC name is methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533720
Molecular FormulaC19H15FN6O5
Molecular Weight426.36 g/mol
Exact Mass426.11
IUPAC Namemethyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15FN6O5/c1-31-19(28)12-4-8-14(9-5-12)23-16-15(26(29)30)17(22-10-21-16)24-25-18(27)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyVYYUCHFGBKJETC-UHFFFAOYSA-N
XLogP2.81
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533720) is methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(F)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is VYYUCHFGBKJETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O5/c1-31-19(28)12-4-8-14(9-5-12)23-16-15(26(29)30)17(22-10-21-16)24-25-18(27)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 426.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).