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

C13H10F3N3O2 — CID 1485584

IUPACethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c1-2-21-12(20)8-7-18-11(9-5-3-4-6-17-9)19-10(8)13(14,15)16/h3-7H,2H2,1H3
InChIKeyPLFLYSSWKISNDL-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.73
Rot. Bonds3

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

ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 1485584) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID1485584
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Nameethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c1-2-21-12(20)8-7-18-11(9-5-3-4-6-17-9)19-10(8)13(14,15)16/h3-7H,2H2,1H3
InChIKeyPLFLYSSWKISNDL-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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Related Compounds

Ethyl 2-(phenylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808617
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
Ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 3792107
Ethyl 5-methyl-2-(3-pyridinyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 17079438
Methyl 4-benzyl-6-methyl-2-pyridin-2-ylpyrimidine-5-carboxylate
CID 137632273
Benzyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2735989
2-(Pyridin-2-yl)pyrimidine-5-carboxylic acid
CID 24903633
Ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2745444
Methyl 2-anilino-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808192
Ethyl 2-(4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808648
Ethyl 2-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]oxy-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808669

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 1485584) is ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccn2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is PLFLYSSWKISNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-2-21-12(20)8-7-18-11(9-5-3-4-6-17-9)19-10(8)13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-pyridin-2-yl-4-(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 2-pyridin-2-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 1485584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).