6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine

C25H21F3N4O2 — CID 67775433

IUPAC6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine
SMILESC=C1NC(OCCc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)=NC=C1Cc1cncnc1
InChIInChI=1S/C25H21F3N4O2/c1-17-20(11-19-13-29-16-30-14-19)15-31-24(32-17)33-10-9-18-5-7-22(8-6-18)34-23-4-2-3-21(12-23)25(26,27)28/h2-8,12-16H,1,9-11H2,(H,31,32)
InChIKeyBFCKWVLPFFBBST-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.45
Rot. Bonds7

About 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine

6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine (PubChem CID 67775433) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine.

Molecular Properties

Compound Name6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine
PubChem CID67775433
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine
SMILESC=C1NC(OCCc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)=NC=C1Cc1cncnc1
InChIInChI=1S/C25H21F3N4O2/c1-17-20(11-19-13-29-16-30-14-19)15-31-24(32-17)33-10-9-18-5-7-22(8-6-18)34-23-4-2-3-21(12-23)25(26,27)28/h2-8,12-16H,1,9-11H2,(H,31,32)
InChIKeyBFCKWVLPFFBBST-UHFFFAOYSA-N
XLogP5.45
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
CID 67776475
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
CID 71146552
CID 71146552
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
(1R,11S)-6-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344075
5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-imidazol-2-amine
CID 117191481
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
5-iodo-2-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 13336606

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine?
The IUPAC name of 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine (CID 67775433) is 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine.
What is the SMILES notation for 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine?
The canonical SMILES for 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine is C=C1NC(OCCc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)=NC=C1Cc1cncnc1.
What is the InChIKey of 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine?
The InChIKey is BFCKWVLPFFBBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-17-20(11-19-13-29-16-30-14-19)15-31-24(32-17)33-10-9-18-5-7-22(8-6-18)34-23-4-2-3-21(12-23)25(26,27)28/h2-8,12-16H,1,9-11H2,(H,31,32).
What are the key properties of 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine?
6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine has a molecular weight of 466.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-5-(pyrimidin-5-ylmethyl)-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidine is sourced from PubChem (CID 67775433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).