ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate

C13H10F3N3O2 — CID 58542522

IUPACethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1-c1ccccn1
InChIInChI=1S/C13H10F3N3O2/c1-2-21-11(20)8-7-18-12(13(14,15)16)19-10(8)9-5-3-4-6-17-9/h3-7H,2H2,1H3
InChIKeyBYDSDZGHZBBAQI-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.73
Rot. Bonds3

About ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 58542522) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID58542522
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Nameethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1-c1ccccn1
InChIInChI=1S/C13H10F3N3O2/c1-2-21-11(20)8-7-18-12(13(14,15)16)19-10(8)9-5-3-4-6-17-9/h3-7H,2H2,1H3
InChIKeyBYDSDZGHZBBAQI-UHFFFAOYSA-N
XLogP2.73
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 58542522) is ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1-c1ccccn1.
What is the InChIKey of ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is BYDSDZGHZBBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-2-21-11(20)8-7-18-12(13(14,15)16)19-10(8)9-5-3-4-6-17-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 297.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyridin-2-yl-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 58542522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).