N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide

C17H18FN5O — CID 11551606

IUPACN'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide
SMILESCC(C)(C)CN(NC(=O)c1cccc(F)c1)c1ccnc(C#N)n1
InChIInChI=1S/C17H18FN5O/c1-17(2,3)11-23(15-7-8-20-14(10-19)21-15)22-16(24)12-5-4-6-13(18)9-12/h4-9H,11H2,1-3H3,(H,22,24)
InChIKeyZZTVAVVJMWEMNH-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.68
Rot. Bonds4

About N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide

N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide (PubChem CID 11551606) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide
PubChem CID11551606
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC NameN'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide
SMILESCC(C)(C)CN(NC(=O)c1cccc(F)c1)c1ccnc(C#N)n1
InChIInChI=1S/C17H18FN5O/c1-17(2,3)11-23(15-7-8-20-14(10-19)21-15)22-16(24)12-5-4-6-13(18)9-12/h4-9H,11H2,1-3H3,(H,22,24)
InChIKeyZZTVAVVJMWEMNH-UHFFFAOYSA-N
XLogP2.68
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 15979039
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 16045426
N'-(5-bromo-2-cyano-4-pyrimidinyl)-N'-cyclopentyl-4-[(4-methyl-1-piperazinyl)methyl]benzohydrazide
CID 24984065
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984217
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984685
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(3-methylcyclopentyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24985027
N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide
CID 46913916
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46913911
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914195
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 46914199
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)-N'-(2-methylpropyl)benzohydrazide
CID 46914200
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-pyridin-4-ylbenzohydrazide
CID 46915382

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide?
The IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide (CID 11551606) is N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide.
What is the SMILES notation for N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide?
The canonical SMILES for N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide is CC(C)(C)CN(NC(=O)c1cccc(F)c1)c1ccnc(C#N)n1.
What is the InChIKey of N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide?
The InChIKey is ZZTVAVVJMWEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-17(2,3)11-23(15-7-8-20-14(10-19)21-15)22-16(24)12-5-4-6-13(18)9-12/h4-9H,11H2,1-3H3,(H,22,24).
What are the key properties of N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide?
N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide has a molecular weight of 327.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-3-fluorobenzohydrazide is sourced from PubChem (CID 11551606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).