7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

C24H24F3N5O3 — CID 46208092

IUPAC7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(CN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C24H24F3N5O3/c1-31(2)12-14-8-9-17(19(10-14)34-4)29-23-28-11-16(24(25,26)27)21(30-23)35-18-7-5-6-15-13-32(3)22(33)20(15)18/h5-11H,12-13H2,1-4H3,(H,28,29,30)
InChIKeyJUIUWHLTZCNVRE-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.69
Rot. Bonds7

About 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (PubChem CID 46208092) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
PubChem CID46208092
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
SMILESCOc1cc(CN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C24H24F3N5O3/c1-31(2)12-14-8-9-17(19(10-14)34-4)29-23-28-11-16(24(25,26)27)21(30-23)35-18-7-5-6-15-13-32(3)22(33)20(15)18/h5-11H,12-13H2,1-4H3,(H,28,29,30)
InChIKeyJUIUWHLTZCNVRE-UHFFFAOYSA-N
XLogP4.69
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one (CID 46208092) is 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is COc1cc(CN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
The InChIKey is JUIUWHLTZCNVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-31(2)12-14-8-9-17(19(10-14)34-4)29-23-28-11-16(24(25,26)27)21(30-23)35-18-7-5-6-15-13-32(3)22(33)20(15)18/h5-11H,12-13H2,1-4H3,(H,28,29,30).
What are the key properties of 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one?
7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one has a molecular weight of 487.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 46208092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).