5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one

C20H24F3N5O3 — CID 71451850

IUPAC5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one
SMILESCCNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O3/c1-5-24-16-13(20(21,22)23)8-25-18(27-16)26-14-6-11-9-28(10-19(2,3)30)17(29)12(11)7-15(14)31-4/h6-8,30H,5,9-10H2,1-4H3,(H2,24,25,26,27)
InChIKeyZHMRQZAPJXOLBW-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.41
Rot. Bonds7

About 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one

5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one (PubChem CID 71451850) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one
PubChem CID71451850
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one
SMILESCCNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F
InChIInChI=1S/C20H24F3N5O3/c1-5-24-16-13(20(21,22)23)8-25-18(27-16)26-14-6-11-9-28(10-19(2,3)30)17(29)12(11)7-15(14)31-4/h6-8,30H,5,9-10H2,1-4H3,(H2,24,25,26,27)
InChIKeyZHMRQZAPJXOLBW-UHFFFAOYSA-N
XLogP3.41
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one (CID 71451850) is 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one is CCNc1nc(Nc2cc3c(cc2OC)C(=O)N(CC(C)(C)O)C3)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one?
The InChIKey is ZHMRQZAPJXOLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-5-24-16-13(20(21,22)23)8-25-18(27-16)26-14-6-11-9-28(10-19(2,3)30)17(29)12(11)7-15(14)31-4/h6-8,30H,5,9-10H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one?
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one has a molecular weight of 439.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 71451850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).