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

C14H11ClF3N3O2 — CID 2745445

IUPACethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1Cl
InChIInChI=1S/C14H11ClF3N3O2/c1-2-23-12(22)8-7-19-13(14(16,17)18)21-11(8)20-10-6-4-3-5-9(10)15/h3-7H,2H2,1H3,(H,19,20,21)
InChIKeyPFSOBHXODUPUPQ-UHFFFAOYSA-N
MW345.71 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2745445) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2745445
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Nameethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1Cl
InChIInChI=1S/C14H11ClF3N3O2/c1-2-23-12(22)8-7-19-13(14(16,17)18)21-11(8)20-10-6-4-3-5-9(10)15/h3-7H,2H2,1H3,(H,19,20,21)
InChIKeyPFSOBHXODUPUPQ-UHFFFAOYSA-N
XLogP4.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2745445) is ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1Nc1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is PFSOBHXODUPUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-2-23-12(22)8-7-19-13(14(16,17)18)21-11(8)20-10-6-4-3-5-9(10)15/h3-7H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 345.71 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2745445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).