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

C20H13F3N6O3 — CID 58917183

IUPAC1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1
InChIInChI=1S/C20H13F3N6O3/c21-20(22,23)12-4-6-13(7-5-12)27-19(30)28-14-2-1-3-15(8-14)32-17-9-16(24-10-25-17)18-29-26-11-31-18/h1-11H,(H2,27,28,30)
InChIKeyPKTSWDVWYYZSMJ-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.98
Rot. Bonds5

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

1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 58917183) has the molecular formula C20H13F3N6O3 and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID58917183
Molecular FormulaC20H13F3N6O3
Molecular Weight442.36 g/mol
Exact Mass442.10
IUPAC Name1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1
InChIInChI=1S/C20H13F3N6O3/c21-20(22,23)12-4-6-13(7-5-12)27-19(30)28-14-2-1-3-15(8-14)32-17-9-16(24-10-25-17)18-29-26-11-31-18/h1-11H,(H2,27,28,30)
InChIKeyPKTSWDVWYYZSMJ-UHFFFAOYSA-N
XLogP4.98
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 58917183) is 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2cc(-c3nnco3)ncn2)c1.
What is the InChIKey of 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PKTSWDVWYYZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O3/c21-20(22,23)12-4-6-13(7-5-12)27-19(30)28-14-2-1-3-15(8-14)32-17-9-16(24-10-25-17)18-29-26-11-31-18/h1-11H,(H2,27,28,30).
What are the key properties of 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 442.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).