ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H14F3N3O2 — CID 2808648

IUPACethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O2/c1-3-23-13(22)11-8-19-14(21-12(11)15(16,17)18)20-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyUDQQKIFPZQGLAY-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.72
Rot. Bonds4

About ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808648) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808648
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Nameethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccc(C)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H14F3N3O2/c1-3-23-13(22)11-8-19-14(21-12(11)15(16,17)18)20-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,19,20,21)
InChIKeyUDQQKIFPZQGLAY-UHFFFAOYSA-N
XLogP3.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808648) is ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(C)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is UDQQKIFPZQGLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-3-23-13(22)11-8-19-14(21-12(11)15(16,17)18)20-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).