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

C23H19F3N6O2 — CID 170546964

IUPACN'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1cc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1cncnc1C
InChIInChI=1S/C23H19F3N6O2/c1-14-8-16(6-7-19(14)20-10-27-13-28-15(20)2)11-32-12-21(34-31-32)30-22(33)29-18-5-3-4-17(9-18)23(24,25)26/h3-10,12-13H,11H2,1-2H3,(H-,29,30,31,33)
InChIKeyZEIKORCNSGEJMI-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.56
Rot. Bonds5

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

N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546964) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID170546964
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC NameN'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
SMILESCc1cc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1cncnc1C
InChIInChI=1S/C23H19F3N6O2/c1-14-8-16(6-7-19(14)20-10-27-13-28-15(20)2)11-32-12-21(34-31-32)30-22(33)29-18-5-3-4-17(9-18)23(24,25)26/h3-10,12-13H,11H2,1-2H3,(H-,29,30,31,33)
InChIKeyZEIKORCNSGEJMI-UHFFFAOYSA-N
XLogP3.56
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[[4-[2-[[1-(2-Hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139347
CID 140749041
CID 140749041
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
4-[(3,3-Difluorocyclobutyl)methyl]-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168271843
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-one
CID 168286256
4-Ethyl-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168292819
4-Tert-butyl-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168294732
1-[3-[[5-(4,6-Dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
US20250353853, Example 82
CID 170546932
US20250353853, Example 108
CID 170546934
US20250353853, Example 90
CID 170546936

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546964) is N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is Cc1cc(C[n+]2cc(/N=C(\[O-])Nc3cccc(C(F)(F)F)c3)on2)ccc1-c1cncnc1C.
What is the InChIKey of N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is ZEIKORCNSGEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-14-8-16(6-7-19(14)20-10-27-13-28-15(20)2)11-32-12-21(34-31-32)30-22(33)29-18-5-3-4-17(9-18)23(24,25)26/h3-10,12-13H,11H2,1-2H3,(H-,29,30,31,33).
What are the key properties of N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 468.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3-methyl-4-(4-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).