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

C21H16F3N7O3 — CID 175956914

IUPACN'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESCOc1ncc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cncc(C(F)(F)F)c4)on3)cc2)cn1
InChIInChI=1S/C21H16F3N7O3/c1-33-20-26-7-15(8-27-20)14-4-2-13(3-5-14)11-31-12-18(34-30-31)29-19(32)28-17-6-16(9-25-10-17)21(22,23)24/h2-10,12H,11H2,1H3,(H-,28,29,30,32)
InChIKeyPLIGVIKJELQYJO-UHFFFAOYSA-N
MW471.40 g/mol
LogP2.35
Rot. Bonds6

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

N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (PubChem CID 175956914) has the molecular formula C21H16F3N7O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
PubChem CID175956914
Molecular FormulaC21H16F3N7O3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC NameN'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESCOc1ncc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cncc(C(F)(F)F)c4)on3)cc2)cn1
InChIInChI=1S/C21H16F3N7O3/c1-33-20-26-7-15(8-27-20)14-4-2-13(3-5-14)11-31-12-18(34-30-31)29-19(32)28-17-6-16(9-25-10-17)21(22,23)24/h2-10,12H,11H2,1H3,(H-,28,29,30,32)
InChIKeyPLIGVIKJELQYJO-UHFFFAOYSA-N
XLogP2.35
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956888
N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 170547001
N'-[3-[[4-(2-methoxy-4-pyridinyl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956967
N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956881
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906
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-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 176887300
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]carbamimidate
CID 176881979
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
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-bromophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamimidate
CID 176887260
N'-[3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-phenylcarbamimidate
CID 74349946

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (CID 175956914) is N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is COc1ncc(-c2ccc(C[n+]3cc(N=C([O-])Nc4cncc(C(F)(F)F)c4)on3)cc2)cn1.
What is the InChIKey of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The InChIKey is PLIGVIKJELQYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O3/c1-33-20-26-7-15(8-27-20)14-4-2-13(3-5-14)11-31-12-18(34-30-31)29-19(32)28-17-6-16(9-25-10-17)21(22,23)24/h2-10,12H,11H2,1H3,(H-,28,29,30,32).
What are the key properties of N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate has a molecular weight of 471.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 175956914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).