ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate

C16H15F3N2O4 — CID 142592656

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H15F3N2O4/c1-4-25-14(22)10-8-20-15(16(17,18)19)21-13(10)9-5-6-11(23-2)12(7-9)24-3/h5-8H,4H2,1-3H3
InChIKeyLKAAJZJAUBIVSL-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.36
Rot. Bonds5

About ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 142592656) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID142592656
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H15F3N2O4/c1-4-25-14(22)10-8-20-15(16(17,18)19)21-13(10)9-5-6-11(23-2)12(7-9)24-3/h5-8H,4H2,1-3H3
InChIKeyLKAAJZJAUBIVSL-UHFFFAOYSA-N
XLogP3.36
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 142592656) is ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is LKAAJZJAUBIVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-4-25-14(22)10-8-20-15(16(17,18)19)21-13(10)9-5-6-11(23-2)12(7-9)24-3/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 356.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 142592656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).