N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C20H14F3N7O2 — CID 170546945

IUPACN'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(-c3cncnc3)nc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N7O2/c21-20(22,23)15-2-1-3-16(6-15)27-19(31)28-18-11-30(29-32-18)10-13-4-5-17(26-7-13)14-8-24-12-25-9-14/h1-9,11-12H,10H2,(H-,27,28,29,31)
InChIKeyMDLYMYFZDRKKFY-UHFFFAOYSA-N
MW441.37 g/mol
LogP2.34
Rot. Bonds5

About N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546945) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546945
Molecular FormulaC20H14F3N7O2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC NameN'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILES[O-]/C(=N\c1c[n+](Cc2ccc(-c3cncnc3)nc2)no1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N7O2/c21-20(22,23)15-2-1-3-16(6-15)27-19(31)28-18-11-30(29-32-18)10-13-4-5-17(26-7-13)14-8-24-12-25-9-14/h1-9,11-12H,10H2,(H-,27,28,29,31)
InChIKeyMDLYMYFZDRKKFY-UHFFFAOYSA-N
XLogP2.34
TPSA116.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546945) is N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is [O-]/C(=N\c1c[n+](Cc2ccc(-c3cncnc3)nc2)no1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is MDLYMYFZDRKKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c21-20(22,23)15-2-1-3-16(6-15)27-19(31)28-18-11-30(29-32-18)10-13-4-5-17(26-7-13)14-8-24-12-25-9-14/h1-9,11-12H,10H2,(H-,27,28,29,31).
What are the key properties of N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 441.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(6-pyrimidin-5-yl-3-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).