2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C20H17BrN2O3S — CID 25183644

IUPAC2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2ccnc(-c3ccc(Br)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C20H17BrN2O3S/c1-13-10-17(6-7-18(13)26-11-19(24)25)27-12-16-8-9-22-20(23-16)14-2-4-15(21)5-3-14/h2-10H,11-12H2,1H3,(H,24,25)
InChIKeyREYNBSJVMGUITH-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.97
Rot. Bonds7

About 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 25183644) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID25183644
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2ccnc(-c3ccc(Br)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C20H17BrN2O3S/c1-13-10-17(6-7-18(13)26-11-19(24)25)27-12-16-8-9-22-20(23-16)14-2-4-15(21)5-3-14/h2-10H,11-12H2,1H3,(H,24,25)
InChIKeyREYNBSJVMGUITH-UHFFFAOYSA-N
XLogP4.97
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[(4,6-dibromo-2-pyridinyl)sulfanyl]-2-methylphenoxy]acetic acid
CID 87440555
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 118688826
2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 169187879
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 150507229
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 25183644) is 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2ccnc(-c3ccc(Br)cc3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is REYNBSJVMGUITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-13-10-17(6-7-18(13)26-11-19(24)25)27-12-16-8-9-22-20(23-16)14-2-4-15(21)5-3-14/h2-10H,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 445.34 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-bromophenyl)pyrimidin-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 25183644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).