N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide

C18H20FN7O3 — CID 24546312

IUPACN'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)NNC(=O)C(C)Oc1ccccc1F
InChIInChI=1S/C18H20FN7O3/c1-9-12(10(2)26-18(21-9)22-17(20)25-26)8-15(27)23-24-16(28)11(3)29-14-7-5-4-6-13(14)19/h4-7,11H,8H2,1-3H3,(H2,20,25)(H,23,27)(H,24,28)
InChIKeyLVEXNGULOWBTKU-UHFFFAOYSA-N
MW401.40 g/mol
LogP0.62
Rot. Bonds5

About N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide

N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide (PubChem CID 24546312) has the molecular formula C18H20FN7O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
PubChem CID24546312
Molecular FormulaC18H20FN7O3
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC NameN'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
SMILESCc1nc2nc(N)nn2c(C)c1CC(=O)NNC(=O)C(C)Oc1ccccc1F
InChIInChI=1S/C18H20FN7O3/c1-9-12(10(2)26-18(21-9)22-17(20)25-26)8-15(27)23-24-16(28)11(3)29-14-7-5-4-6-13(14)19/h4-7,11H,8H2,1-3H3,(H2,20,25)(H,23,27)(H,24,28)
InChIKeyLVEXNGULOWBTKU-UHFFFAOYSA-N
XLogP0.62
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide?
The IUPAC name of N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide (CID 24546312) is N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide?
The canonical SMILES for N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide is Cc1nc2nc(N)nn2c(C)c1CC(=O)NNC(=O)C(C)Oc1ccccc1F.
What is the InChIKey of N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide?
The InChIKey is LVEXNGULOWBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O3/c1-9-12(10(2)26-18(21-9)22-17(20)25-26)8-15(27)23-24-16(28)11(3)29-14-7-5-4-6-13(14)19/h4-7,11H,8H2,1-3H3,(H2,20,25)(H,23,27)(H,24,28).
What are the key properties of N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide?
N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide has a molecular weight of 401.40 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 24546312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).