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

C20H13F3N4O2 — CID 118007970

IUPAC2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
SMILESCc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13F3N4O2/c1-11-7-24-16(13-8-25-19(26-9-13)20(21,22)23)6-12(11)10-27-17(28)14-4-2-3-5-15(14)18(27)29/h2-9H,10H2,1H3
InChIKeyGPGIVEOCMLWIRK-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.66
Rot. Bonds3

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

2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 118007970) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID118007970
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione
SMILESCc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13F3N4O2/c1-11-7-24-16(13-8-25-19(26-9-13)20(21,22)23)6-12(11)10-27-17(28)14-4-2-3-5-15(14)18(27)29/h2-9H,10H2,1H3
InChIKeyGPGIVEOCMLWIRK-UHFFFAOYSA-N
XLogP3.66
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione (CID 118007970) is 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione is Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is GPGIVEOCMLWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c1-11-7-24-16(13-8-25-19(26-9-13)20(21,22)23)6-12(11)10-27-17(28)14-4-2-3-5-15(14)18(27)29/h2-9H,10H2,1H3.
What are the key properties of 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione?
2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 398.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118007970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).