5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine

C17H12F6N4O — CID 21267741

IUPAC5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCCc1cnc(-n2cnc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6N4O/c1-2-10-7-24-15(27-8-13(25-9-27)17(21,22)23)26-14(10)28-12-5-3-4-11(6-12)16(18,19)20/h3-9H,2H2,1H3
InChIKeyJPMXVLWVINQHGO-UHFFFAOYSA-N
MW402.30 g/mol
LogP5.05
Rot. Bonds4

About 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine

5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 21267741) has the molecular formula C17H12F6N4O and a molecular weight of 402.30 g/mol. Its IUPAC name is 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID21267741
Molecular FormulaC17H12F6N4O
Molecular Weight402.30 g/mol
Exact Mass402.09
IUPAC Name5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCCc1cnc(-n2cnc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6N4O/c1-2-10-7-24-15(27-8-13(25-9-27)17(21,22)23)26-14(10)28-12-5-3-4-11(6-12)16(18,19)20/h3-9H,2H2,1H3
InChIKeyJPMXVLWVINQHGO-UHFFFAOYSA-N
XLogP5.05
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 21267741) is 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine is CCc1cnc(-n2cnc(C(F)(F)F)c2)nc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is JPMXVLWVINQHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O/c1-2-10-7-24-15(27-8-13(25-9-27)17(21,22)23)26-14(10)28-12-5-3-4-11(6-12)16(18,19)20/h3-9H,2H2,1H3.
What are the key properties of 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine?
5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 402.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(trifluoromethyl)imidazol-1-yl]-4-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 21267741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).