ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate

C19H22F3N3O4 — CID 155590420

IUPACethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ccc(C(F)(F)F)cc2)n(C)c(=O)c1OCC
InChIInChI=1S/C19H22F3N3O4/c1-5-28-15-14(17(27)29-6-2)23-18(25(4)16(15)26)24(3)11-12-7-9-13(10-8-12)19(20,21)22/h7-10H,5-6,11H2,1-4H3
InChIKeySGNJKMDJEWNZHL-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.01
Rot. Bonds7

About ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate

ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate (PubChem CID 155590420) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
PubChem CID155590420
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Nameethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)Cc2ccc(C(F)(F)F)cc2)n(C)c(=O)c1OCC
InChIInChI=1S/C19H22F3N3O4/c1-5-28-15-14(17(27)29-6-2)23-18(25(4)16(15)26)24(3)11-12-7-9-13(10-8-12)19(20,21)22/h7-10H,5-6,11H2,1-4H3
InChIKeySGNJKMDJEWNZHL-UHFFFAOYSA-N
XLogP3.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-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 ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate (CID 155590420) is ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(N(C)Cc2ccc(C(F)(F)F)cc2)n(C)c(=O)c1OCC.
What is the InChIKey of ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
The InChIKey is SGNJKMDJEWNZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4/c1-5-28-15-14(17(27)29-6-2)23-18(25(4)16(15)26)24(3)11-12-7-9-13(10-8-12)19(20,21)22/h7-10H,5-6,11H2,1-4H3.
What are the key properties of ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate?
ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-1-methyl-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 155590420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).