1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C19H14F3N8O2+ — CID 170599961

IUPAC1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cncc(C(F)(F)F)c1)Nc1c[n+](Cc2ccc(-c3cncnc3)cn2)no1
InChIInChI=1S/C19H13F3N8O2/c20-19(21,22)14-3-16(8-23-7-14)27-18(31)28-17-10-30(29-32-17)9-15-2-1-12(6-26-15)13-4-24-11-25-5-13/h1-8,10-11H,9H2,(H-,27,28,29,31)/p+1
InChIKeyVEGNEMYJZVOJOM-UHFFFAOYSA-O
MW443.37 g/mol
LogP2.92
Rot. Bonds5

About 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170599961) has the molecular formula C19H14F3N8O2+ and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170599961
Molecular FormulaC19H14F3N8O2+
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Name1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cncc(C(F)(F)F)c1)Nc1c[n+](Cc2ccc(-c3cncnc3)cn2)no1
InChIInChI=1S/C19H13F3N8O2/c20-19(21,22)14-3-16(8-23-7-14)27-18(31)28-17-10-30(29-32-17)9-15-2-1-12(6-26-15)13-4-24-11-25-5-13/h1-8,10-11H,9H2,(H-,27,28,29,31)/p+1
InChIKeyVEGNEMYJZVOJOM-UHFFFAOYSA-O
XLogP2.92
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(1R)-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170547082
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599930
[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
CID 170547047
N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
CID 170344952
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 170599898
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-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 176887300
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170547105
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
1-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170599775

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 170599961) is 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is O=C(Nc1cncc(C(F)(F)F)c1)Nc1c[n+](Cc2ccc(-c3cncnc3)cn2)no1.
What is the InChIKey of 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is VEGNEMYJZVOJOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13F3N8O2/c20-19(21,22)14-3-16(8-23-7-14)27-18(31)28-17-10-30(29-32-17)9-15-2-1-12(6-26-15)13-4-24-11-25-5-13/h1-8,10-11H,9H2,(H-,27,28,29,31)/p+1.
What are the key properties of 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 443.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170599961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).