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

C14H12F3N3O2 — CID 2745444

IUPACethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1
InChIInChI=1S/C14H12F3N3O2/c1-2-22-12(21)10-8-18-13(14(15,16)17)20-11(10)19-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,19,20)
InChIKeyODGMHORCOSICIA-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.42
Rot. Bonds4

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

ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2745444) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2745444
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Nameethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1
InChIInChI=1S/C14H12F3N3O2/c1-2-22-12(21)10-8-18-13(14(15,16)17)20-11(10)19-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,19,20)
InChIKeyODGMHORCOSICIA-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2745444) is ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1.
What is the InChIKey of ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is ODGMHORCOSICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-2-22-12(21)10-8-18-13(14(15,16)17)20-11(10)19-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2745444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).