methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate

C9H6F3N3O2 — CID 149485690

IUPACmethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCOC(=O)c1ncn2ccc(C(F)(F)F)nc12
InChIInChI=1S/C9H6F3N3O2/c1-17-8(16)6-7-14-5(9(10,11)12)2-3-15(7)4-13-6/h2-4H,1H3
InChIKeyZECZAOWDKFKFFA-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.53
Rot. Bonds1

About methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate

methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate (PubChem CID 149485690) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate
PubChem CID149485690
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Namemethyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate
SMILESCOC(=O)c1ncn2ccc(C(F)(F)F)nc12
InChIInChI=1S/C9H6F3N3O2/c1-17-8(16)6-7-14-5(9(10,11)12)2-3-15(7)4-13-6/h2-4H,1H3
InChIKeyZECZAOWDKFKFFA-UHFFFAOYSA-N
XLogP1.53
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate (CID 149485690) is methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate is COC(=O)c1ncn2ccc(C(F)(F)F)nc12.
What is the InChIKey of methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate?
The InChIKey is ZECZAOWDKFKFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c1-17-8(16)6-7-14-5(9(10,11)12)2-3-15(7)4-13-6/h2-4H,1H3.
What are the key properties of methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate?
methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate has a molecular weight of 245.16 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 149485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).