3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H20N6O3 — CID 167735238

About 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735238) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167735238
• Molecular Formula: C19H20N6O3
• Molecular Weight: 380.41 g/mol
• Exact Mass: 380.16
• IUPAC Name: 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCc1ncc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1
• InChI: InChI=1S/C19H20N6O3/c20-6-16-22-8-13(9-23-16)21-7-11-1-2-14-12(5-11)10-25(19(14)28)15-3-4-17(26)24-18(15)27/h1-2,5,8-9,15,21H,3-4,6-7,10,20H2,(H,24,26,27)
• InChIKey: BJTSRHXBZRFTBT-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.41
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735238) is 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCc1ncc(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1.

What is the InChIKey of 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BJTSRHXBZRFTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c20-6-16-22-8-13(9-23-16)21-7-11-1-2-14-12(5-11)10-25(19(14)28)15-3-4-17(26)24-18(15)27/h1-2,5,8-9,15,21H,3-4,6-7,10,20H2,(H,24,26,27).

What are the key properties of 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 380.41 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).