3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

C17H15N5O3 — CID 162504336

IUPAC3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(Nc4ccncn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C17H15N5O3/c23-15-5-4-13(16(24)21-15)22-8-11-10(17(22)25)2-1-3-12(11)20-14-6-7-18-9-19-14/h1-3,6-7,9,13H,4-5,8H2,(H,18,19,20)(H,21,23,24)
InChIKeyPHYXPHXDZPBHQO-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.98
Rot. Bonds3

About 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162504336) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162504336
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(Nc4ccncn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C17H15N5O3/c23-15-5-4-13(16(24)21-15)22-8-11-10(17(22)25)2-1-3-12(11)20-14-6-7-18-9-19-14/h1-3,6-7,9,13H,4-5,8H2,(H,18,19,20)(H,21,23,24)
InChIKeyPHYXPHXDZPBHQO-UHFFFAOYSA-N
XLogP0.98
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150790700
3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689927
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153385159
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]carbamic acid
CID 174190318

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162504336) is 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(Nc4ccncn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PHYXPHXDZPBHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c23-15-5-4-13(16(24)21-15)22-8-11-10(17(22)25)2-1-3-12(11)20-14-6-7-18-9-19-14/h1-3,6-7,9,13H,4-5,8H2,(H,18,19,20)(H,21,23,24).
What are the key properties of 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 337.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162504336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).