2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one

C25H18ClFN4O — CID 146634281

IUPAC2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(Nc4ccc(F)cc4)n3)ccc2CN1Cc1cccc(Cl)c1
InChIInChI=1S/C25H18ClFN4O/c26-19-3-1-2-16(12-19)14-31-15-18-5-4-17(13-22(18)24(31)32)23-10-11-28-25(30-23)29-21-8-6-20(27)7-9-21/h1-13H,14-15H2,(H,28,29,30)
InChIKeyAOTIOPOWGWCJIM-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.84
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one

2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634281) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634281
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC Name2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(Nc4ccc(F)cc4)n3)ccc2CN1Cc1cccc(Cl)c1
InChIInChI=1S/C25H18ClFN4O/c26-19-3-1-2-16(12-19)14-31-15-18-5-4-17(13-22(18)24(31)32)23-10-11-28-25(30-23)29-21-8-6-20(27)7-9-21/h1-13H,14-15H2,(H,28,29,30)
InChIKeyAOTIOPOWGWCJIM-UHFFFAOYSA-N
XLogP5.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634281) is 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(Nc4ccc(F)cc4)n3)ccc2CN1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is AOTIOPOWGWCJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c26-19-3-1-2-16(12-19)14-31-15-18-5-4-17(13-22(18)24(31)32)23-10-11-28-25(30-23)29-21-8-6-20(27)7-9-21/h1-13H,14-15H2,(H,28,29,30).
What are the key properties of 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 444.90 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).