N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

C19H16FN7O5 — CID 22536861

IUPACN'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16FN7O5/c20-14-5-1-13(2-6-14)10-21-18-17(27(31)32)19(23-11-22-18)25-24-16(28)9-12-3-7-15(8-4-12)26(29)30/h1-8,11H,9-10H2,(H,24,28)(H2,21,22,23,25)
InChIKeyBNPUTWAPZFQWHQ-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.73
Rot. Bonds9

About N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide

N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide (PubChem CID 22536861) has the molecular formula C19H16FN7O5 and a molecular weight of 441.38 g/mol. Its IUPAC name is N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide.

Molecular Properties

Compound NameN'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
PubChem CID22536861
Molecular FormulaC19H16FN7O5
Molecular Weight441.38 g/mol
Exact Mass441.12
IUPAC NameN'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H16FN7O5/c20-14-5-1-13(2-6-14)10-21-18-17(27(31)32)19(23-11-22-18)25-24-16(28)9-12-3-7-15(8-4-12)26(29)30/h1-8,11H,9-10H2,(H,24,28)(H2,21,22,23,25)
InChIKeyBNPUTWAPZFQWHQ-UHFFFAOYSA-N
XLogP2.73
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.73
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'}

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Related Compounds

2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
CID 23481366
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
2-(4-nitrophenyl)-N'-[5-nitro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]acetohydrazide
CID 22528417
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
4-N,4-N-diethyl-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488811

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The IUPAC name of N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide (CID 22536861) is N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide.
What is the SMILES notation for N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The canonical SMILES for N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide is O=C(Cc1ccc([N+](=O)[O-])cc1)NNc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
The InChIKey is BNPUTWAPZFQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O5/c20-14-5-1-13(2-6-14)10-21-18-17(27(31)32)19(23-11-22-18)25-24-16(28)9-12-3-7-15(8-4-12)26(29)30/h1-8,11H,9-10H2,(H,24,28)(H2,21,22,23,25).
What are the key properties of N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide?
N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide has a molecular weight of 441.38 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide is sourced from PubChem (CID 22536861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).