(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one

C23H21N3O2 — CID 25058255

IUPAC(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one
SMILESCCC/C(=C1/c2ccccc2C(=O)N1c1ccccc1)c1cnc(OC)nc1
InChIInChI=1S/C23H21N3O2/c1-3-9-18(16-14-24-23(28-2)25-15-16)21-19-12-7-8-13-20(19)22(27)26(21)17-10-5-4-6-11-17/h4-8,10-15H,3,9H2,1-2H3/b21-18+
InChIKeyVXFMOGCFIGEVGW-DYTRJAOYSA-N
MW371.44 g/mol
LogP4.81
Rot. Bonds5

About (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one

(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one (PubChem CID 25058255) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one
PubChem CID25058255
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one
SMILESCCC/C(=C1/c2ccccc2C(=O)N1c1ccccc1)c1cnc(OC)nc1
InChIInChI=1S/C23H21N3O2/c1-3-9-18(16-14-24-23(28-2)25-15-16)21-19-12-7-8-13-20(19)22(27)26(21)17-10-5-4-6-11-17/h4-8,10-15H,3,9H2,1-2H3/b21-18+
InChIKeyVXFMOGCFIGEVGW-DYTRJAOYSA-N
XLogP4.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-phthalimidopyridine
CID 10999049
8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
5-acetamido-2-methyl-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)benzamide
CID 16116849
Aminopyrimidine amide urea, 23a
CID 16118603
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
2-(Pyrimidin-2-yl)isoindoline-1,3-dione
CID 660266
(4,6-Dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
CID 657790
3-(2-fluoroanilino)-2-(5-methylpyridin-2-yl)-3H-isoindol-1-one
CID 5308743
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
CID 10406539
N-(4-tert-Butyl-phenyl)-4-pyrimidin-2-yl-benzamide
CID 11473009
[4-(4-Methylpyrimidin-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 15950792

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one?
The IUPAC name of (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one (CID 25058255) is (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one.
What is the SMILES notation for (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one?
The canonical SMILES for (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one is CCC/C(=C1/c2ccccc2C(=O)N1c1ccccc1)c1cnc(OC)nc1.
What is the InChIKey of (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one?
The InChIKey is VXFMOGCFIGEVGW-DYTRJAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-3-9-18(16-14-24-23(28-2)25-15-16)21-19-12-7-8-13-20(19)22(27)26(21)17-10-5-4-6-11-17/h4-8,10-15H,3,9H2,1-2H3/b21-18+.
What are the key properties of (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one?
(3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one has a molecular weight of 371.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(2-methoxypyrimidin-5-yl)butylidene]-2-phenylisoindol-1-one is sourced from PubChem (CID 25058255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).