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

C13H9F3N2O2 — CID 91927364

IUPACmethyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)11-17-9(8-5-3-2-4-6-8)7-10(18-11)13(14,15)16/h2-7H,1H3
InChIKeyJSTNSEJBKOSLSM-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.95
Rot. Bonds2

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

methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate (PubChem CID 91927364) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
PubChem CID91927364
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Namemethyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)11-17-9(8-5-3-2-4-6-8)7-10(18-11)13(14,15)16/h2-7H,1H3
InChIKeyJSTNSEJBKOSLSM-UHFFFAOYSA-N
XLogP2.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate (CID 91927364) is methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate is COC(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate?
The InChIKey is JSTNSEJBKOSLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-20-12(19)11-17-9(8-5-3-2-4-6-8)7-10(18-11)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate?
methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-6-(trifluoromethyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 91927364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).