4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C22H19ClF3N3O3S — CID 156758486

IUPAC4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCOc1cc(C(F)(F)F)c(Cl)cc1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
InChIInChI=1S/C22H19ClF3N3O3S/c1-32-18-9-15(22(24,25)26)16(23)7-13(18)5-6-27-20-10-17(28-11-29-20)12-3-4-14(21(30)31)19(8-12)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyYTDHNMJPSQPERW-UHFFFAOYSA-N
MW497.93 g/mol
LogP5.90
Rot. Bonds8

About 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 156758486) has the molecular formula C22H19ClF3N3O3S and a molecular weight of 497.93 g/mol. Its IUPAC name is 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID156758486
Molecular FormulaC22H19ClF3N3O3S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCOc1cc(C(F)(F)F)c(Cl)cc1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
InChIInChI=1S/C22H19ClF3N3O3S/c1-32-18-9-15(22(24,25)26)16(23)7-13(18)5-6-27-20-10-17(28-11-29-20)12-3-4-14(21(30)31)19(8-12)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyYTDHNMJPSQPERW-UHFFFAOYSA-N
XLogP5.90
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.93
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
CID 156758526
4-[6-[2-(2-methoxy-4-methylsulfanylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380741
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381067
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
4-[6-[2-(2,6-difluoro-4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381487
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
CID 156562525
4-[6-[2-(6-cyano-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380866
[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 87648588
4-[6-[2-(4-chloro-7-methoxy-2-methyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-propan-2-yloxybenzoic acid
CID 151654577
2-tert-butyl-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156759917
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156562572

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 156758486) is 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is COc1cc(C(F)(F)F)c(Cl)cc1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1.
What is the InChIKey of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is YTDHNMJPSQPERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3S/c1-32-18-9-15(22(24,25)26)16(23)7-13(18)5-6-27-20-10-17(28-11-29-20)12-3-4-14(21(30)31)19(8-12)33-2/h3-4,7-11H,5-6H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 497.93 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 156758486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).