ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate

C23H22F3N3O4 — CID 165153081

IUPACethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2ccccc2C(F)(F)F)n(C)c(=O)c1OC
InChIInChI=1S/C23H22F3N3O4/c1-4-33-21(31)18-19(32-3)20(30)29(2)22(28-18)27-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)23(24,25)26/h5-13,17H,4H2,1-3H3,(H,27,28)
InChIKeyUSUHIDGTDSKNCV-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.19
Rot. Bonds7

About ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate

ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate (PubChem CID 165153081) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate
PubChem CID165153081
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Nameethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(c2ccccc2)c2ccccc2C(F)(F)F)n(C)c(=O)c1OC
InChIInChI=1S/C23H22F3N3O4/c1-4-33-21(31)18-19(32-3)20(30)29(2)22(28-18)27-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)23(24,25)26/h5-13,17H,4H2,1-3H3,(H,27,28)
InChIKeyUSUHIDGTDSKNCV-UHFFFAOYSA-N
XLogP4.19
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate (CID 165153081) is ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(c2ccccc2)c2ccccc2C(F)(F)F)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate?
The InChIKey is USUHIDGTDSKNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-4-33-21(31)18-19(32-3)20(30)29(2)22(28-18)27-17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)23(24,25)26/h5-13,17H,4H2,1-3H3,(H,27,28).
What are the key properties of ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate?
ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1-methyl-6-oxo-2-[[phenyl-[2-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 165153081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).