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

C23H22F3N3O2 — CID 46102798

IUPACethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C23H22F3N3O2/c1-4-31-22(30)19-13-27-20(17-6-5-7-18(12-17)23(24,25)26)29-21(19)28-15(3)16-10-8-14(2)9-11-16/h5-13,15H,4H2,1-3H3,(H,27,28,29)/t15-/m1/s1
InChIKeyRTIGQYPZYZBOAI-OAHLLOKOSA-N
MW429.44 g/mol
LogP5.82
Rot. Bonds6

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

ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 46102798) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID46102798
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nameethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C23H22F3N3O2/c1-4-31-22(30)19-13-27-20(17-6-5-7-18(12-17)23(24,25)26)29-21(19)28-15(3)16-10-8-14(2)9-11-16/h5-13,15H,4H2,1-3H3,(H,27,28,29)/t15-/m1/s1
InChIKeyRTIGQYPZYZBOAI-OAHLLOKOSA-N
XLogP5.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 46102798) is ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N[C@H](C)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is RTIGQYPZYZBOAI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-4-31-22(30)19-13-27-20(17-6-5-7-18(12-17)23(24,25)26)29-21(19)28-15(3)16-10-8-14(2)9-11-16/h5-13,15H,4H2,1-3H3,(H,27,28,29)/t15-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46102798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).