2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate

C37H37F6N5O5 — CID 159092040

IUPAC2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1.NCC(=O)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1
InChIInChI=1S/C19H19F3N2O3.C18H18F3N3O2/c1-2-26-17(25)13-11-23-16(24-12-13)10-18(8-5-9-18)14-6-3-4-7-15(14)27-19(20,21)22;19-18(20,21)26-15-5-2-1-4-13(15)17(6-3-7-17)8-16-23-10-12(11-24-16)14(25)9-22/h3-4,6-7,11-12H,2,5,8-10H2,1H3;1-2,4-5,10-11H,3,6-9,22H2
InChIKeyKCEMAOJNQWNZSC-UHFFFAOYSA-N
MW745.72 g/mol
LogP7.40
Rot. Bonds12

About 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate

2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate (PubChem CID 159092040) has the molecular formula C37H37F6N5O5 and a molecular weight of 745.72 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate
PubChem CID159092040
Molecular FormulaC37H37F6N5O5
Molecular Weight745.72 g/mol
Exact Mass745.27
IUPAC Name2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1.NCC(=O)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1
InChIInChI=1S/C19H19F3N2O3.C18H18F3N3O2/c1-2-26-17(25)13-11-23-16(24-12-13)10-18(8-5-9-18)14-6-3-4-7-15(14)27-19(20,21)22;19-18(20,21)26-15-5-2-1-4-13(15)17(6-3-7-17)8-16-23-10-12(11-24-16)14(25)9-22/h3-4,6-7,11-12H,2,5,8-10H2,1H3;1-2,4-5,10-11H,3,6-9,22H2
InChIKeyKCEMAOJNQWNZSC-UHFFFAOYSA-N
XLogP7.40
TPSA139.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate (CID 159092040) is 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1.NCC(=O)c1cnc(CC2(c3ccccc3OC(F)(F)F)CCC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is KCEMAOJNQWNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3.C18H18F3N3O2/c1-2-26-17(25)13-11-23-16(24-12-13)10-18(8-5-9-18)14-6-3-4-7-15(14)27-19(20,21)22;19-18(20,21)26-15-5-2-1-4-13(15)17(6-3-7-17)8-16-23-10-12(11-24-16)14(25)9-22/h3-4,6-7,11-12H,2,5,8-10H2,1H3;1-2,4-5,10-11H,3,6-9,22H2.
What are the key properties of 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate?
2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 745.72 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 159092040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).