2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

C26H22ClF3N4O3 — CID 67952495

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCCc1ncc(Cc2cnc(OCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C26H22ClF3N4O3/c1-2-23-31-13-17(14-32-23)11-18-15-33-25(34-24(18)35)36-10-9-16-3-5-19(6-4-16)37-20-7-8-22(27)21(12-20)26(28,29)30/h3-8,12-15H,2,9-11H2,1H3,(H,33,34,35)
InChIKeyNAUBURHBCVEIDU-UHFFFAOYSA-N
MW530.93 g/mol
LogP5.80
Rot. Bonds9

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67952495) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67952495
Molecular FormulaC26H22ClF3N4O3
Molecular Weight530.93 g/mol
Exact Mass530.13
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCCc1ncc(Cc2cnc(OCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C26H22ClF3N4O3/c1-2-23-31-13-17(14-32-23)11-18-15-33-25(34-24(18)35)36-10-9-16-3-5-19(6-4-16)37-20-7-8-22(27)21(12-20)26(28,29)30/h3-8,12-15H,2,9-11H2,1H3,(H,33,34,35)
InChIKeyNAUBURHBCVEIDU-UHFFFAOYSA-N
XLogP5.80
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 86666234
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 160990966
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
2-[2-[4-[4-amino-3-(trifluoromethoxy)phenoxy]phenyl]ethoxy]-5-ethyl-1H-pyrimidin-6-one
CID 118486546
5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidin-6-one
CID 67776032
5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
CID 67776475
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
CID 86666229
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 67952712
2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952709
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (CID 67952495) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is CCc1ncc(Cc2cnc(OCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is NAUBURHBCVEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c1-2-23-31-13-17(14-32-23)11-18-15-33-25(34-24(18)35)36-10-9-16-3-5-19(6-4-16)37-20-7-8-22(27)21(12-20)26(28,29)30/h3-8,12-15H,2,9-11H2,1H3,(H,33,34,35).
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 530.93 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).