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

C24H23ClF3N3O3 — CID 156758526

IUPAC4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3cc(Cl)c(C(F)(F)F)cc3OC)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H23ClF3N3O3/c1-3-4-14-9-15(5-6-17(14)23(32)33)20-12-22(31-13-30-20)29-8-7-16-10-19(25)18(24(26,27)28)11-21(16)34-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyPOQNICPARAAYGT-UHFFFAOYSA-N
MW493.91 g/mol
LogP6.13
Rot. Bonds9

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

4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (PubChem CID 156758526) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
PubChem CID156758526
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Name4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3cc(Cl)c(C(F)(F)F)cc3OC)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H23ClF3N3O3/c1-3-4-14-9-15(5-6-17(14)23(32)33)20-12-22(31-13-30-20)29-8-7-16-10-19(25)18(24(26,27)28)11-21(16)34-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyPOQNICPARAAYGT-UHFFFAOYSA-N
XLogP6.13
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758486
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
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
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 135380657
2-[4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 151717374
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 156562528
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-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 170795277

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The IUPAC name of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (CID 156758526) is 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.
What is the SMILES notation for 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The canonical SMILES for 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is CCCc1cc(-c2cc(NCCc3cc(Cl)c(C(F)(F)F)cc3OC)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The InChIKey is POQNICPARAAYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c1-3-4-14-9-15(5-6-17(14)23(32)33)20-12-22(31-13-30-20)29-8-7-16-10-19(25)18(24(26,27)28)11-21(16)34-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
4-[6-[2-[5-chloro-2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid has a molecular weight of 493.91 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-propylbenzoic acid is sourced from PubChem (CID 156758526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).