2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium

C7H5F3N3+ — CID 162552844

IUPAC2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium
SMILESFC(F)(F)c1ncc2c(n1)C[NH+]=C2
InChIInChI=1S/C7H4F3N3/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6/h1-2H,3H2/p+1
InChIKeyFUNSTWCWXZIRBB-UHFFFAOYSA-O
MW188.13 g/mol
LogP-0.49
Rot. Bonds

About 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium

2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium (PubChem CID 162552844) has the molecular formula C7H5F3N3+ and a molecular weight of 188.13 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium.

Molecular Properties

Compound Name2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium
PubChem CID162552844
Molecular FormulaC7H5F3N3+
Molecular Weight188.13 g/mol
Exact Mass188.04
IUPAC Name2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium
SMILESFC(F)(F)c1ncc2c(n1)C[NH+]=C2
InChIInChI=1S/C7H4F3N3/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6/h1-2H,3H2/p+1
InChIKeyFUNSTWCWXZIRBB-UHFFFAOYSA-O
XLogP-0.49
TPSA39.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium?
The IUPAC name of 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium (CID 162552844) is 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium.
What is the SMILES notation for 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium?
The canonical SMILES for 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium is FC(F)(F)c1ncc2c(n1)C[NH+]=C2.
What is the InChIKey of 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium?
The InChIKey is FUNSTWCWXZIRBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H4F3N3/c8-7(9,10)6-12-2-4-1-11-3-5(4)13-6/h1-2H,3H2/p+1.
What are the key properties of 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium?
2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium has a molecular weight of 188.13 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-6-ium is sourced from PubChem (CID 162552844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).