2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione

C34H27ClN6O4 — CID 162005356

About 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione

2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione (PubChem CID 162005356) has the molecular formula C34H27ClN6O4 and a molecular weight of 619.08 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione
• PubChem CID: 162005356
• Molecular Formula: C34H27ClN6O4
• Molecular Weight: 619.08 g/mol
• Exact Mass: 618.18
• IUPAC Name: 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione
• SMILES: Cc1ccnc(N)c1.Cc1ccnc(N2C(=O)c3ccccc3C2=O)c1.O=C1c2ccccc2C(=O)N1c1cc(CCl)ccn1
• InChI: InChI=1S/C14H9ClN2O2.C14H10N2O2.C6H8N2/c15-8-9-5-6-16-12(7-9)17-13(18)10-3-1-2-4-11(10)14(17)19;1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(16)18;1-5-2-3-8-6(7)4-5/h1-7H,8H2;2-8H,1H3;2-4H,1H3,(H2,7,8)
• InChIKey: YSTJXUGLRZFFRF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 139.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.08
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione?

The IUPAC name of 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione (CID 162005356) is 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione?

The canonical SMILES for 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione is Cc1ccnc(N)c1.Cc1ccnc(N2C(=O)c3ccccc3C2=O)c1.O=C1c2ccccc2C(=O)N1c1cc(CCl)ccn1.

What is the InChIKey of 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione?

The InChIKey is YSTJXUGLRZFFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2.C14H10N2O2.C6H8N2/c15-8-9-5-6-16-12(7-9)17-13(18)10-3-1-2-4-11(10)14(17)19;1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(16)18;1-5-2-3-8-6(7)4-5/h1-7H,8H2;2-8H,1H3;2-4H,1H3,(H2,7,8).

What are the key properties of 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione?

2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione has a molecular weight of 619.08 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(chloromethyl)-2-pyridinyl]isoindole-1,3-dione;4-methylpyridin-2-amine;2-(4-methyl-2-pyridinyl)isoindole-1,3-dione is sourced from PubChem (CID 162005356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).