2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione

C18H10F3N5O2 — CID 122456085

IUPAC2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C18H10F3N5O2/c19-18(20,21)17-22-6-10(7-23-17)14-5-11(24-9-25-14)8-26-15(27)12-3-1-2-4-13(12)16(26)28/h1-7,9H,8H2
InChIKeyZSCQCJGXLHDHPU-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.75
Rot. Bonds3

About 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione

2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 122456085) has the molecular formula C18H10F3N5O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID122456085
Molecular FormulaC18H10F3N5O2
Molecular Weight385.31 g/mol
Exact Mass385.08
IUPAC Name2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C18H10F3N5O2/c19-18(20,21)17-22-6-10(7-23-17)14-5-11(24-9-25-14)8-26-15(27)12-3-1-2-4-13(12)16(26)28/h1-7,9H,8H2
InChIKeyZSCQCJGXLHDHPU-UHFFFAOYSA-N
XLogP2.75
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione (CID 122456085) is 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZSCQCJGXLHDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O2/c19-18(20,21)17-22-6-10(7-23-17)14-5-11(24-9-25-14)8-26-15(27)12-3-1-2-4-13(12)16(26)28/h1-7,9H,8H2.
What are the key properties of 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione?
2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 385.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 122456085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).