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

C18H20FN5O — CID 70328072

IUPACN'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide
SMILESCC(C)(C)CCN(NC(=O)c1ccc(F)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C18H20FN5O/c1-18(2,3)9-11-24(16-8-10-21-15(12-20)22-16)23-17(25)13-4-6-14(19)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,25)
InChIKeyYKABFZNTGALTKH-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.07
Rot. Bonds5

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

N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide (PubChem CID 70328072) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide
PubChem CID70328072
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide
SMILESCC(C)(C)CCN(NC(=O)c1ccc(F)cc1)c1ccnc(C#N)n1
InChIInChI=1S/C18H20FN5O/c1-18(2,3)9-11-24(16-8-10-21-15(12-20)22-16)23-17(25)13-4-6-14(19)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,25)
InChIKeyYKABFZNTGALTKH-UHFFFAOYSA-N
XLogP3.07
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide?
The IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide (CID 70328072) is N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide.
What is the SMILES notation for N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide?
The canonical SMILES for N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide is CC(C)(C)CCN(NC(=O)c1ccc(F)cc1)c1ccnc(C#N)n1.
What is the InChIKey of N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide?
The InChIKey is YKABFZNTGALTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-18(2,3)9-11-24(16-8-10-21-15(12-20)22-16)23-17(25)13-4-6-14(19)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,25).
What are the key properties of N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide?
N'-(2-cyanopyrimidin-4-yl)-N'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide has a molecular weight of 341.39 g/mol, XLogP of 3.07, 5 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'-(3,3-dimethylbutyl)-4-fluorobenzohydrazide is sourced from PubChem (CID 70328072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).