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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Related Compounds

2-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]isoindole-1,3-dione;2-[[2-oxo-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrimidin-6-yl]methyl]isoindole-1,3-dione
CID 159742650
2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]isoindole-1,3-dione;ethane
CID 144826339
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
4-[(3-fluoropyrrol-1-yl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 141441816
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-[[2-(trifluoromethyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 171372642
(2R,5S)-1-(4-fluorophenyl)sulfonyl-2,5-dimethylpyrrolidine;N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]formamide
CID 145136751
[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-4-pyridinyl]oxyboronic acid
CID 153410469
2-[2-[5-(trifluoromethyl)tetrazol-2-yl]ethyl]isoindole-1,3-dione
CID 69059575
2-[2-(trifluoromethyl)pyrimidin-5-yl]aniline
CID 82388489
2-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridazin-3-yl]methoxy]-2-pyridinyl]methyl]isoindole-1,3-dione
CID 163894035
2-[(5-ethoxy-2-pyridinyl)methyl]isoindole-1,3-dione
CID 71859722

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).