methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate

C18H19ClF3N3O4 — CID 139536253

IUPACmethyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)c1nc(NCC(F)(F)F)ncc1C(OC)OC
InChIInChI=1S/C18H19ClF3N3O4/c1-27-15(26)13(10-4-6-11(19)7-5-10)14-12(16(28-2)29-3)8-23-17(25-14)24-9-18(20,21)22/h4-8,13,16H,9H2,1-3H3,(H,23,24,25)
InChIKeyKXLUUVKZCUTEDT-UHFFFAOYSA-N
MW433.81 g/mol
LogP3.70
Rot. Bonds8

About methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate

methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate (PubChem CID 139536253) has the molecular formula C18H19ClF3N3O4 and a molecular weight of 433.81 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate
PubChem CID139536253
Molecular FormulaC18H19ClF3N3O4
Molecular Weight433.81 g/mol
Exact Mass433.10
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)c1nc(NCC(F)(F)F)ncc1C(OC)OC
InChIInChI=1S/C18H19ClF3N3O4/c1-27-15(26)13(10-4-6-11(19)7-5-10)14-12(16(28-2)29-3)8-23-17(25-14)24-9-18(20,21)22/h4-8,13,16H,9H2,1-3H3,(H,23,24,25)
InChIKeyKXLUUVKZCUTEDT-UHFFFAOYSA-N
XLogP3.70
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
CID 66617993
methyl 2-(4-chlorophenyl)-2-(5-methyl-1,3-oxazol-4-yl)acetate
CID 70413530
methyl 2-(5-bromo-2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)acetate
CID 169021778
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
methyl 2-(4-chlorophenyl)-4-hydroxy-3-methyl-3-(trifluoromethyl)hexanoate
CID 155163030
methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66802732
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)acetate
CID 10335827

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate (CID 139536253) is methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)c1nc(NCC(F)(F)F)ncc1C(OC)OC.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate?
The InChIKey is KXLUUVKZCUTEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O4/c1-27-15(26)13(10-4-6-11(19)7-5-10)14-12(16(28-2)29-3)8-23-17(25-14)24-9-18(20,21)22/h4-8,13,16H,9H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate has a molecular weight of 433.81 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[5-(dimethoxymethyl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]acetate is sourced from PubChem (CID 139536253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).