ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C23H22F3N3O2 — CID 46102746

IUPACethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N(C)C(C)c1ccccc1
InChIInChI=1S/C23H22F3N3O2/c1-4-31-22(30)19-14-27-20(17-11-8-12-18(13-17)23(24,25)26)28-21(19)29(3)15(2)16-9-6-5-7-10-16/h5-15H,4H2,1-3H3
InChIKeyKGLHPAYSWSUECK-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.54
Rot. Bonds6

About ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 46102746) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID46102746
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nameethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N(C)C(C)c1ccccc1
InChIInChI=1S/C23H22F3N3O2/c1-4-31-22(30)19-14-27-20(17-11-8-12-18(13-17)23(24,25)26)28-21(19)29(3)15(2)16-9-6-5-7-10-16/h5-15H,4H2,1-3H3
InChIKeyKGLHPAYSWSUECK-UHFFFAOYSA-N
XLogP5.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-phenylpyrimidine-5-carboxylate
CID 2767637
ethyl 2-(4-fluorophenyl)-4-(methyl(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-yl)amino)pyrimidine-5-carboxylate
CID 44289873
Ethyl 2-phenyl-4-((phenylmethyl)amino)-5-pyrimidinecarboxylate
CID 673361
Ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2745444
Ethyl 2-cyclopropyl-4-[(2,3-dimethylphenyl)methylamino]pyrimidine-5-carboxylate
CID 132460876
ethyl 4-amino-2-(3,4-dihydroisoquinolin-2(1H)-yl)pyrimidine-5-carboxylate
CID 6472680
Ethyl 2-phenylpyrimidine-5-carboxylate
CID 10489528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 46102746) is ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N(C)C(C)c1ccccc1.
What is the InChIKey of ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is KGLHPAYSWSUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-4-31-22(30)19-14-27-20(17-11-8-12-18(13-17)23(24,25)26)28-21(19)29(3)15(2)16-9-6-5-7-10-16/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl(1-phenylethyl)amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46102746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).