2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate

C35H33F6N5O3 — CID 158036107

IUPAC2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.NCC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C18H17F3N2O2.C17H16F3N3O/c1-2-25-16(24)12-10-22-15(23-11-12)9-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;18-17(19,20)13-3-1-2-12(6-13)16(4-5-16)7-15-22-9-11(10-23-15)14(24)8-21/h3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6,9-10H,4-5,7-8,21H2
InChIKeyFHTLDPMVWWUNAP-UHFFFAOYSA-N
MW685.67 g/mol
LogP6.86
Rot. Bonds10

About 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate

2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate (PubChem CID 158036107) has the molecular formula C35H33F6N5O3 and a molecular weight of 685.67 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate
PubChem CID158036107
Molecular FormulaC35H33F6N5O3
Molecular Weight685.67 g/mol
Exact Mass685.25
IUPAC Name2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.NCC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C18H17F3N2O2.C17H16F3N3O/c1-2-25-16(24)12-10-22-15(23-11-12)9-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;18-17(19,20)13-3-1-2-12(6-13)16(4-5-16)7-15-22-9-11(10-23-15)14(24)8-21/h3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6,9-10H,4-5,7-8,21H2
InChIKeyFHTLDPMVWWUNAP-UHFFFAOYSA-N
XLogP6.86
TPSA120.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.67
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate?
The IUPAC name of 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate (CID 158036107) is 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate?
The canonical SMILES for 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.NCC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate?
The InChIKey is FHTLDPMVWWUNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2.C17H16F3N3O/c1-2-25-16(24)12-10-22-15(23-11-12)9-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;18-17(19,20)13-3-1-2-12(6-13)16(4-5-16)7-15-22-9-11(10-23-15)14(24)8-21/h3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6,9-10H,4-5,7-8,21H2.
What are the key properties of 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate?
2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 685.67 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 158036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).