N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate

C24H21F3N6O3 — CID 176881979

IUPACN'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
SMILESCOc1ccc(N/C([O-])=N/c2c[n+](Cc3ccc(-c4c(C)ncnc4C)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N6O3/c1-14-22(15(2)29-13-28-14)17-6-4-16(5-7-17)11-33-12-21(36-32-33)31-23(34)30-18-8-9-20(35-3)19(10-18)24(25,26)27/h4-10,12-13H,11H2,1-3H3,(H-,30,31,32,34)
InChIKeyMTNBGUREOOCDTP-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.57
Rot. Bonds6

About N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate

N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 176881979) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
PubChem CID176881979
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC NameN'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
SMILESCOc1ccc(N/C([O-])=N/c2c[n+](Cc3ccc(-c4c(C)ncnc4C)cc3)no2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N6O3/c1-14-22(15(2)29-13-28-14)17-6-4-16(5-7-17)11-33-12-21(36-32-33)31-23(34)30-18-8-9-20(35-3)19(10-18)24(25,26)27/h4-10,12-13H,11H2,1-3H3,(H-,30,31,32,34)
InChIKeyMTNBGUREOOCDTP-UHFFFAOYSA-N
XLogP3.57
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.57
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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Related Compounds

N'-[3-[[4-(4-methoxy-6-methylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170547092
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956888
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956914
N'-[3-[[5-(4-methoxy-6-methylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170599971
N'-[3-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 177043751
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
N'-[3-[[6-(4,6-dimethylpyrimidin-5-yl)pyridazin-3-yl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956949
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946
N'-[3-[1-[4-(4,6-dimethylpyrimidin-5-yl)phenyl]ethyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 175957091
N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956892
N-[3-(difluoromethyl)phenyl]-N'-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]carbamimidate
CID 176887259
N'-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 3051670

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate (CID 176881979) is N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate is COc1ccc(N/C([O-])=N/c2c[n+](Cc3ccc(-c4c(C)ncnc4C)cc3)no2)cc1C(F)(F)F.
What is the InChIKey of N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is MTNBGUREOOCDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-14-22(15(2)29-13-28-14)17-6-4-16(5-7-17)11-33-12-21(36-32-33)31-23(34)30-18-8-9-20(35-3)19(10-18)24(25,26)27/h4-10,12-13H,11H2,1-3H3,(H-,30,31,32,34).
What are the key properties of N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 498.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 176881979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).