N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide

C18H15FN6O3 — CID 23488172

IUPACN'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H15FN6O3/c19-14-8-6-13(7-9-14)18(26)24-23-17-15(25(27)28)16(21-11-22-17)20-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,26)(H2,20,21,22,23)
InChIKeyDQXPFHSTWZCDEC-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.89
Rot. Bonds7

About N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide

N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide (PubChem CID 23488172) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
PubChem CID23488172
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC NameN'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H15FN6O3/c19-14-8-6-13(7-9-14)18(26)24-23-17-15(25(27)28)16(21-11-22-17)20-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,26)(H2,20,21,22,23)
InChIKeyDQXPFHSTWZCDEC-UHFFFAOYSA-N
XLogP2.89
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.89
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'}

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Related Compounds

3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide
CID 23487976
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481347
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536861
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534911
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535593

Frequently Asked Questions

What is the IUPAC name of N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide (CID 23488172) is N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide is O=C(NNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
The InChIKey is DQXPFHSTWZCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c19-14-8-6-13(7-9-14)18(26)24-23-17-15(25(27)28)16(21-11-22-17)20-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,26)(H2,20,21,22,23).
What are the key properties of N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide?
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide has a molecular weight of 382.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide is sourced from PubChem (CID 23488172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).