N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

C23H19F3N6O3 — CID 170546936

IUPACN'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCOc1ncc(-c2ccc(C[n+]3cc(/N=C(\[O-])Nc4cccc(C(F)(F)F)c4)on3)cc2)c(C)n1
InChIInChI=1S/C23H19F3N6O3/c1-14-19(11-27-22(28-14)34-2)16-8-6-15(7-9-16)12-32-13-20(35-31-32)30-21(33)29-18-5-3-4-17(10-18)23(24,25)26/h3-11,13H,12H2,1-2H3,(H-,29,30,31,33)
InChIKeyXQWOTFSFXUWEMG-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.26
Rot. Bonds6

About N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546936) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546936
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC NameN'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCOc1ncc(-c2ccc(C[n+]3cc(/N=C(\[O-])Nc4cccc(C(F)(F)F)c4)on3)cc2)c(C)n1
InChIInChI=1S/C23H19F3N6O3/c1-14-19(11-27-22(28-14)34-2)16-8-6-15(7-9-16)12-32-13-20(35-31-32)30-21(33)29-18-5-3-4-17(10-18)23(24,25)26/h3-11,13H,12H2,1-2H3,(H-,29,30,31,33)
InChIKeyXQWOTFSFXUWEMG-UHFFFAOYSA-N
XLogP3.26
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.26
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-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546936) is N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is COc1ncc(-c2ccc(C[n+]3cc(/N=C(\[O-])Nc4cccc(C(F)(F)F)c4)on3)cc2)c(C)n1.
What is the InChIKey of N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is XQWOTFSFXUWEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-14-19(11-27-22(28-14)34-2)16-8-6-15(7-9-16)12-32-13-20(35-31-32)30-21(33)29-18-5-3-4-17(10-18)23(24,25)26/h3-11,13H,12H2,1-2H3,(H-,29,30,31,33).
What are the key properties of N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 484.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).