N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid

C16H22F3N5O3 — CID 11689631

IUPACN'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-4-5-6-14(20)18-19(10-11(2)3)13-7-8-16-12(9-15)17-13;3-2(4,5)1(6)7/h7-8,11H,4-6,10H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyXRVOAICYKRQYHK-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.67
Rot. Bonds7

About N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid

N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid (PubChem CID 11689631) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
PubChem CID11689631
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC NameN'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-4-5-6-14(20)18-19(10-11(2)3)13-7-8-16-12(9-15)17-13;3-2(4,5)1(6)7/h7-8,11H,4-6,10H2,1-3H3,(H,18,20);(H,6,7)
InChIKeyXRVOAICYKRQYHK-UHFFFAOYSA-N
XLogP2.67
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid (CID 11689631) is N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid is CCCCC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is XRVOAICYKRQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.C2HF3O2/c1-4-5-6-14(20)18-19(10-11(2)3)13-7-8-16-12(9-15)17-13;3-2(4,5)1(6)7/h7-8,11H,4-6,10H2,1-3H3,(H,18,20);(H,6,7).
What are the key properties of N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid?
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 389.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11689631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).