4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C23H22F3N3O3S — CID 135381067

IUPAC4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCCOc1cc(C(F)(F)F)ccc1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
InChIInChI=1S/C23H22F3N3O3S/c1-3-32-19-11-16(23(24,25)26)6-4-14(19)8-9-27-21-12-18(28-13-29-21)15-5-7-17(22(30)31)20(10-15)33-2/h4-7,10-13H,3,8-9H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyVQNWBGFHRJDKLL-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.64
Rot. Bonds9

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

4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135381067) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID135381067
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCCOc1cc(C(F)(F)F)ccc1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
InChIInChI=1S/C23H22F3N3O3S/c1-3-32-19-11-16(23(24,25)26)6-4-14(19)8-9-27-21-12-18(28-13-29-21)15-5-7-17(22(30)31)20(10-15)33-2/h4-7,10-13H,3,8-9H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyVQNWBGFHRJDKLL-UHFFFAOYSA-N
XLogP5.64
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-(2-methoxy-4-methylsulfanylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380741
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758486
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
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380839
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
CID 135380175
4-[6-[2-(6-cyano-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135380866
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
CID 156758526
2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 152510377
2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylphenyl]acetic acid
CID 156562525

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 135381067) is 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CCOc1cc(C(F)(F)F)ccc1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1.
What is the InChIKey of 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is VQNWBGFHRJDKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-3-32-19-11-16(23(24,25)26)6-4-14(19)8-9-27-21-12-18(28-13-29-21)15-5-7-17(22(30)31)20(10-15)33-2/h4-7,10-13H,3,8-9H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 477.51 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).