ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate

C9H9F3N2O2 — CID 67390769

IUPACethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-3-16-7(15)6-4-5(2)13-8(14-6)9(10,11)12/h4H,3H2,1-2H3
InChIKeyFBSFWDOFMQDRDV-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.98
Rot. Bonds2

About ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate

ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate (PubChem CID 67390769) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate
PubChem CID67390769
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Nameethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-3-16-7(15)6-4-5(2)13-8(14-6)9(10,11)12/h4H,3H2,1-2H3
InChIKeyFBSFWDOFMQDRDV-UHFFFAOYSA-N
XLogP1.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate (CID 67390769) is ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(C)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate?
The InChIKey is FBSFWDOFMQDRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-3-16-7(15)6-4-5(2)13-8(14-6)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate?
ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate has a molecular weight of 234.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-(trifluoromethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 67390769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).