(5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate

C39H23N7O9 — CID 158534977

About (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate

(5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 158534977) has the molecular formula C39H23N7O9 and a molecular weight of 733.65 g/mol. Its IUPAC name is (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 158534977
• Molecular Formula: C39H23N7O9
• Molecular Weight: 733.65 g/mol
• Exact Mass: 733.16
• IUPAC Name: (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1
• InChI: InChI=1S/C39H23N7O9/c1-20-16-41-38(42-17-20)54-36(51)21-2-12-28-30(14-21)34(49)45(32(28)47)24-4-8-26(9-5-24)53-27-10-6-25(7-11-27)46-33(48)29-13-3-22(15-31(29)35(46)50)37(52)55-39-43-18-23(40)19-44-39/h2-19H,40H2,1H3
• InChIKey: LJPFKIIKAOHTIS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 214.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 158534977) is (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1.

What is the InChIKey of (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is LJPFKIIKAOHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N7O9/c1-20-16-41-38(42-17-20)54-36(51)21-2-12-28-30(14-21)34(49)45(32(28)47)24-4-8-26(9-5-24)53-27-10-6-25(7-11-27)46-33(48)29-13-3-22(15-31(29)35(46)50)37(52)55-39-43-18-23(40)19-44-39/h2-19H,40H2,1H3.

What are the key properties of (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?

(5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 733.65 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methylpyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 158534977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).