N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate

C23H20F3N7O2 — CID 175957091

IUPACN'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
SMILESCc1ncnc(C)c1-c1ccc(C(C)[n+]2cc(N=C([O-])Nc3ccnc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C23H20F3N7O2/c1-13-21(14(2)29-12-28-13)17-6-4-16(5-7-17)15(3)33-11-20(35-32-33)31-22(34)30-18-8-9-27-19(10-18)23(24,25)26/h4-12,15H,1-3H3,(H-,27,30,31,32,34)
InChIKeyRKDXDVQOKGNEMN-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.52
Rot. Bonds5

About N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate

N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate (PubChem CID 175957091) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
PubChem CID175957091
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC NameN'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
SMILESCc1ncnc(C)c1-c1ccc(C(C)[n+]2cc(N=C([O-])Nc3ccnc(C(F)(F)F)c3)on2)cc1
InChIInChI=1S/C23H20F3N7O2/c1-13-21(14(2)29-12-28-13)17-6-4-16(5-7-17)15(3)33-11-20(35-32-33)31-22(34)30-18-8-9-27-19(10-18)23(24,25)26/h4-12,15H,1-3H3,(H-,27,30,31,32,34)
InChIKeyRKDXDVQOKGNEMN-UHFFFAOYSA-N
XLogP3.52
TPSA116.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.52
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-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate (CID 175957091) is N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate is Cc1ncnc(C)c1-c1ccc(C(C)[n+]2cc(N=C([O-])Nc3ccnc(C(F)(F)F)c3)on2)cc1.
What is the InChIKey of N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
The InChIKey is RKDXDVQOKGNEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-13-21(14(2)29-12-28-13)17-6-4-16(5-7-17)15(3)33-11-20(35-32-33)31-22(34)30-18-8-9-27-19(10-18)23(24,25)26/h4-12,15H,1-3H3,(H-,27,30,31,32,34).
What are the key properties of N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate?
N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate has a molecular weight of 483.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate is sourced from PubChem (CID 175957091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).