ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C16H15F3N2O4 — CID 44631770

IUPACethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(OC)nc(OC)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O4/c1-4-25-14(22)11-12(20-15(24-3)21-13(11)23-2)9-5-7-10(8-6-9)16(17,18)19/h5-8H,4H2,1-3H3
InChIKeyYIVWADAWZCCCAE-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.36
Rot. Bonds5

About ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 44631770) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID44631770
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Nameethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(OC)nc(OC)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O4/c1-4-25-14(22)11-12(20-15(24-3)21-13(11)23-2)9-5-7-10(8-6-9)16(17,18)19/h5-8H,4H2,1-3H3
InChIKeyYIVWADAWZCCCAE-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 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 44631770) is ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1c(OC)nc(OC)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is YIVWADAWZCCCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-4-25-14(22)11-12(20-15(24-3)21-13(11)23-2)9-5-7-10(8-6-9)16(17,18)19/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]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 2,4-dimethoxy-6-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 44631770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).