1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C25H24F3N7O3 — CID 58917221

IUPAC1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCN(CC)Cc1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N7O3/c1-3-35(4-2)13-16-8-17(25(26,27)28)10-19(9-16)33-24(36)32-18-6-5-7-20(11-18)38-22-12-21(29-14-30-22)23-34-31-15-37-23/h5-12,14-15H,3-4,13H2,1-2H3,(H2,32,33,36)
InChIKeyXWQCNDYUUVXUIT-UHFFFAOYSA-N
MW527.51 g/mol
LogP5.82
Rot. Bonds9

About 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917221) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917221
Molecular FormulaC25H24F3N7O3
Molecular Weight527.51 g/mol
Exact Mass527.19
IUPAC Name1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCN(CC)Cc1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N7O3/c1-3-35(4-2)13-16-8-17(25(26,27)28)10-19(9-16)33-24(36)32-18-6-5-7-20(11-18)38-22-12-21(29-14-30-22)23-34-31-15-37-23/h5-12,14-15H,3-4,13H2,1-2H3,(H2,32,33,36)
InChIKeyXWQCNDYUUVXUIT-UHFFFAOYSA-N
XLogP5.82
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917221) is 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is CCN(CC)Cc1cc(NC(=O)Nc2cccc(Oc3cc(-c4nnco4)ncn3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is XWQCNDYUUVXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-3-35(4-2)13-16-8-17(25(26,27)28)10-19(9-16)33-24(36)32-18-6-5-7-20(11-18)38-22-12-21(29-14-30-22)23-34-31-15-37-23/h5-12,14-15H,3-4,13H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 527.51 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]-3-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).