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

C24H18ClF3N4O3S — CID 67776328

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ncc(Cc2cnc(SCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C24H18ClF3N4O3S/c1-34-22-29-10-15(11-30-22)8-16-12-31-23(32-21(16)33)36-13-14-2-4-17(5-3-14)35-18-6-7-20(25)19(9-18)24(26,27)28/h2-7,9-12H,8,13H2,1H3,(H,31,32,33)
InChIKeyJUOQNHHOVUQIKZ-UHFFFAOYSA-N
MW534.95 g/mol
LogP5.92
Rot. Bonds8

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

2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 67776328) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
PubChem CID67776328
Molecular FormulaC24H18ClF3N4O3S
Molecular Weight534.95 g/mol
Exact Mass534.07
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ncc(Cc2cnc(SCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C24H18ClF3N4O3S/c1-34-22-29-10-15(11-30-22)8-16-12-31-23(32-21(16)33)36-13-14-2-4-17(5-3-14)35-18-6-7-20(25)19(9-18)24(26,27)28/h2-7,9-12H,8,13H2,1H3,(H,31,32,33)
InChIKeyJUOQNHHOVUQIKZ-UHFFFAOYSA-N
XLogP5.92
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
CID 67774980
2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952709
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]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 118481042
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
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-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
2-[2-(4-hydroxyphenyl)ethyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 159864878
2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
CID 67952600

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one (CID 67776328) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is COc1ncc(Cc2cnc(SCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is JUOQNHHOVUQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c1-34-22-29-10-15(11-30-22)8-16-12-31-23(32-21(16)33)36-13-14-2-4-17(5-3-14)35-18-6-7-20(25)19(9-18)24(26,27)28/h2-7,9-12H,8,13H2,1H3,(H,31,32,33).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one?
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 534.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67776328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).