1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

C22H19F3N7O2+ — CID 170599930

IUPAC1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ncnc(C)c1-c1ccc(C[n+]2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C22H18F3N7O2/c1-13-20(14(2)28-12-27-13)15-6-7-18(26-9-15)10-32-11-19(34-31-32)30-21(33)29-17-5-3-4-16(8-17)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H-,29,30,31,33)/p+1
InChIKeyJJQASPUODGTFMB-UHFFFAOYSA-O
MW470.44 g/mol
LogP4.14
Rot. Bonds5

About 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 170599930) has the molecular formula C22H19F3N7O2+ and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID170599930
Molecular FormulaC22H19F3N7O2+
Molecular Weight470.44 g/mol
Exact Mass470.15
IUPAC Name1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ncnc(C)c1-c1ccc(C[n+]2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C22H18F3N7O2/c1-13-20(14(2)28-12-27-13)15-6-7-18(26-9-15)10-32-11-19(34-31-32)30-21(33)29-17-5-3-4-16(8-17)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H-,29,30,31,33)/p+1
InChIKeyJJQASPUODGTFMB-UHFFFAOYSA-O
XLogP4.14
TPSA109.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxadiazol-3-ium-3-yl]methyl]-3-pyridinyl]boronic acid
CID 170547047
1-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170599961
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-(4-methoxy-6-methylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170599971
1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 170547105
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
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-[[6-(4,6-dimethylpyrimidin-5-yl)pyridazin-3-yl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956949
1-(3-phenyloxadiazol-3-ium-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170546976
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
CID 170344952
1-[3-(1-amino-3-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 175956921

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 170599930) is 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ncnc(C)c1-c1ccc(C[n+]2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)on2)nc1.
What is the InChIKey of 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JJQASPUODGTFMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F3N7O2/c1-13-20(14(2)28-12-27-13)15-6-7-18(26-9-15)10-32-11-19(34-31-32)30-21(33)29-17-5-3-4-16(8-17)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H-,29,30,31,33)/p+1.
What are the key properties of 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 470.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 170599930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).