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

C23H22F3N3O2 — CID 46102745

IUPACethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1N(C)CCc1ccccc1
InChIInChI=1S/C23H22F3N3O2/c1-3-31-22(30)19-15-27-20(17-9-11-18(12-10-17)23(24,25)26)28-21(19)29(2)14-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3
InChIKeyIBBXWLFDMUEEKI-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.02
Rot. Bonds7

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

ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 46102745) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID46102745
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nameethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1N(C)CCc1ccccc1
InChIInChI=1S/C23H22F3N3O2/c1-3-31-22(30)19-15-27-20(17-9-11-18(12-10-17)23(24,25)26)28-21(19)29(2)14-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3
InChIKeyIBBXWLFDMUEEKI-UHFFFAOYSA-N
XLogP5.02
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.02
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-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 9955762
ethyl 4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 10023976
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-Ethyl-4-{[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-pyrimidine-5-carboxylic acid ethyl ester
CID 15658054
ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658055
ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658056
ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658057
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 46102745) is ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1N(C)CCc1ccccc1.
What is the InChIKey of ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is IBBXWLFDMUEEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-3-31-22(30)19-15-27-20(17-9-11-18(12-10-17)23(24,25)26)28-21(19)29(2)14-13-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46102745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).