[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

C23H22F3N3O3 — CID 68991310

IUPAC[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc1C
InChIInChI=1S/C23H22F3N3O3/c1-3-31-19-10-9-17(11-15(19)2)18-12-21(29-14-28-18)27-13-20(16-7-5-4-6-8-16)32-22(30)23(24,25)26/h4-12,14,20H,3,13H2,1-2H3,(H,27,28,29)/t20-/m0/s1
InChIKeyPDLFRVNNPIDHAN-FQEVSTJZSA-N
MW445.44 g/mol
LogP5.11
Rot. Bonds8

About [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 68991310) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID68991310
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc1C
InChIInChI=1S/C23H22F3N3O3/c1-3-31-19-10-9-17(11-15(19)2)18-12-21(29-14-28-18)27-13-20(16-7-5-4-6-8-16)32-22(30)23(24,25)26/h4-12,14,20H,3,13H2,1-2H3,(H,27,28,29)/t20-/m0/s1
InChIKeyPDLFRVNNPIDHAN-FQEVSTJZSA-N
XLogP5.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169
[(1R)-2-[[6-(1-methylindol-2-yl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989279
(1R)-N'-[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 67967770
[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87647770
[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 87648588
[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 87647464
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
1-[4-[6-[(2-amino-2-phenylethyl)amino]pyrimidin-4-yl]-2-fluorophenyl]ethanol
CID 75603265
2-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963300
2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963321
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381067
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 68991310) is [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is CCOc1ccc(-c2cc(NC[C@H](OC(=O)C(F)(F)F)c3ccccc3)ncn2)cc1C.
What is the InChIKey of [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is PDLFRVNNPIDHAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-3-31-19-10-9-17(11-15(19)2)18-12-21(29-14-28-18)27-13-20(16-7-5-4-6-8-16)32-22(30)23(24,25)26/h4-12,14,20H,3,13H2,1-2H3,(H,27,28,29)/t20-/m0/s1.
What are the key properties of [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 445.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68991310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).