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

C17H24F3N5O3 — CID 11589472

IUPACN'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCCC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O.C2HF3O2/c1-4-5-6-7-15(21)19-20(11-12(2)3)14-8-9-17-13(10-16)18-14;3-2(4,5)1(6)7/h8-9,12H,4-7,11H2,1-3H3,(H,19,21);(H,6,7)
InChIKeyHAQOMZGSNHRJQM-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.06
Rot. Bonds8

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

N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid (PubChem CID 11589472) has the molecular formula C17H24F3N5O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid
PubChem CID11589472
Molecular FormulaC17H24F3N5O3
Molecular Weight403.41 g/mol
Exact Mass403.18
IUPAC NameN'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid
SMILESCCCCCC(=O)NN(CC(C)C)c1ccnc(C#N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O.C2HF3O2/c1-4-5-6-7-15(21)19-20(11-12(2)3)14-8-9-17-13(10-16)18-14;3-2(4,5)1(6)7/h8-9,12H,4-7,11H2,1-3H3,(H,19,21);(H,6,7)
InChIKeyHAQOMZGSNHRJQM-UHFFFAOYSA-N
XLogP3.06
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 11517011
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)pentanehydrazide;2,2,2-trifluoroacetic acid
CID 11689631
(4-amino-2-methylbutan-2-yl) N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate;2,2,2-trifluoroacetic acid
CID 69566917
1-Butyl-1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;2,2,2-trifluoroacetic acid
CID 69567005
1-Butyl-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;2,2,2-trifluoroacetic acid
CID 69567007
1-[(2-Cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-ethylurea;2,2,2-trifluoroacetic acid
CID 69567069
1-[(2-Cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-ethylurea;2,2,2-trifluoroacetic acid
CID 69567073
1-[(2-Cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-1-cyclopentylurea;2,2,2-trifluoroacetic acid
CID 69567549
1-[(2-Cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-cyclopentylurea;2,2,2-trifluoroacetic acid
CID 69567553
1-(2-Chloroethyl)-3-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]urea;2,2,2-trifluoroacetic acid
CID 69568160
N'-(2-cyanopyrimidin-4-yl)-N-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid
CID 69575323
[Butylcarbamoyl-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]amino] 2,2,2-trifluoroacetate
CID 87891726

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid (CID 11589472) is N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid is CCCCCC(=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)hexanehydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is HAQOMZGSNHRJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.C2HF3O2/c1-4-5-6-7-15(21)19-20(11-12(2)3)14-8-9-17-13(10-16)18-14;3-2(4,5)1(6)7/h8-9,12H,4-7,11H2,1-3H3,(H,19,21);(H,6,7).
What are the key properties of N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid?
N'-(2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)hexanehydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 403.41 g/mol, XLogP of 3.06, 8 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)hexanehydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11589472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).