5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H21N5O4 — CID 162504345

IUPAC5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1nccc(Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C21H21N5O4/c1-21(2,3)20-22-9-8-15(24-20)23-11-4-5-12-13(10-11)19(30)26(18(12)29)14-6-7-16(27)25-17(14)28/h4-5,8-10,14H,6-7H2,1-3H3,(H,22,23,24)(H,25,27,28)
InChIKeyXJMGVYAVDSUBEE-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.92
Rot. Bonds3

About 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162504345) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162504345
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1nccc(Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C21H21N5O4/c1-21(2,3)20-22-9-8-15(24-20)23-11-4-5-12-13(10-11)19(30)26(18(12)29)14-6-7-16(27)25-17(14)28/h4-5,8-10,14H,6-7H2,1-3H3,(H,22,23,24)(H,25,27,28)
InChIKeyXJMGVYAVDSUBEE-UHFFFAOYSA-N
XLogP1.92
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-hydroxypiperidin-1-yl)anilino]isoindole-1,3-dione
CID 167063564
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]butanamide
CID 163906697
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(3,3-difluorobutoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167763432
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
2-(2,6-dioxopiperidin-3-yl)-5-[2-(2-propoxyethoxy)ethylamino]isoindole-1,3-dione
CID 155177661
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-[2-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]urea
CID 176565048

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162504345) is 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)c1nccc(Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is XJMGVYAVDSUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-21(2,3)20-22-9-8-15(24-20)23-11-4-5-12-13(10-11)19(30)26(18(12)29)14-6-7-16(27)25-17(14)28/h4-5,8-10,14H,6-7H2,1-3H3,(H,22,23,24)(H,25,27,28).
What are the key properties of 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 407.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butylpyrimidin-4-yl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162504345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).