2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one

C21H16F3N5O2 — CID 139563819

IUPAC2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)n1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)20-25-8-12(9-26-20)16-7-13(27-17(28-16)11-5-6-11)10-29-18(30)14-3-1-2-4-15(14)19(29)31/h1-4,7-9,11,18,30H,5-6,10H2
InChIKeyCAODPJRIQHYLFH-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.48
Rot. Bonds4

About 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one

2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 139563819) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID139563819
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)n1
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)20-25-8-12(9-26-20)16-7-13(27-17(28-16)11-5-6-11)10-29-18(30)14-3-1-2-4-15(14)19(29)31/h1-4,7-9,11,18,30H,5-6,10H2
InChIKeyCAODPJRIQHYLFH-UHFFFAOYSA-N
XLogP3.48
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one (CID 139563819) is 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)n1.
What is the InChIKey of 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is CAODPJRIQHYLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)20-25-8-12(9-26-20)16-7-13(27-17(28-16)11-5-6-11)10-29-18(30)14-3-1-2-4-15(14)19(29)31/h1-4,7-9,11,18,30H,5-6,10H2.
What are the key properties of 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one?
2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 427.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 139563819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).