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

C23H22F3N3O3 — CID 92771626

IUPACethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C23H22F3N3O3/c1-4-32-22(30)19-13-27-20(16-8-5-9-17(11-16)23(24,25)26)29-21(19)28-14(2)15-7-6-10-18(12-15)31-3/h5-14H,4H2,1-3H3,(H,27,28,29)/t14-/m1/s1
InChIKeyVUWKSEDSTQEELD-CQSZACIVSA-N
MW445.44 g/mol
LogP5.52
Rot. Bonds7

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

ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 92771626) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID92771626
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Nameethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C23H22F3N3O3/c1-4-32-22(30)19-13-27-20(16-8-5-9-17(11-16)23(24,25)26)29-21(19)28-14(2)15-7-6-10-18(12-15)31-3/h5-14H,4H2,1-3H3,(H,27,28,29)/t14-/m1/s1
InChIKeyVUWKSEDSTQEELD-CQSZACIVSA-N
XLogP5.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 4-(dimethylamino)-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517799
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 2-(3-methoxyphenyl)quinazoline-6-carboxylate
CID 139986038
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537231
ethyl 2-(3,4-dimethoxyphenyl)-4-(heptan-2-ylamino)pyrimidine-5-carboxylate
CID 46102816
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 62771012
ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
CID 70194205
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 92771626) is ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1N[C@H](C)c1cccc(OC)c1.
What is the InChIKey of ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is VUWKSEDSTQEELD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-4-32-22(30)19-13-27-20(16-8-5-9-17(11-16)23(24,25)26)29-21(19)28-14(2)15-7-6-10-18(12-15)31-3/h5-14H,4H2,1-3H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 92771626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).