ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C21H17F4N3O2 — CID 46102749

IUPACethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1cccc(F)c1
InChIInChI=1S/C21H17F4N3O2/c1-2-30-20(29)17-12-27-18(14-6-8-15(9-7-14)21(23,24)25)28-19(17)26-11-13-4-3-5-16(22)10-13/h3-10,12H,2,11H2,1H3,(H,26,27,28)
InChIKeyXTPMMRWMRKIBMG-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.09
Rot. Bonds6

About ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 46102749) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID46102749
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Nameethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1cccc(F)c1
InChIInChI=1S/C21H17F4N3O2/c1-2-30-20(29)17-12-27-18(14-6-8-15(9-7-14)21(23,24)25)28-19(17)26-11-13-4-3-5-16(22)10-13/h3-10,12H,2,11H2,1H3,(H,26,27,28)
InChIKeyXTPMMRWMRKIBMG-UHFFFAOYSA-N
XLogP5.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-carbamoylphenyl)methylamino]-2-(3-methylphenyl)pyrimidine-5-carboxylate
CID 108777741
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
CID 165406197
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 8-amino-4-[[3-(trifluoromethyl)phenyl]methylamino]quinoline-3-carboxylate
CID 10068907
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 46102749) is ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1cccc(F)c1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is XTPMMRWMRKIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-2-30-20(29)17-12-27-18(14-6-8-15(9-7-14)21(23,24)25)28-19(17)26-11-13-4-3-5-16(22)10-13/h3-10,12H,2,11H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 419.38 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46102749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).