2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione

C23H23N5O3 — CID 5271327

IUPAC2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione
SMILESNc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIInChI=1S/C23H23N5O3/c24-20-16(14-26-23(25)27-20)13-15-7-9-17(10-8-15)31-12-4-3-11-28-21(29)18-5-1-2-6-19(18)22(28)30/h1-2,5-10,14H,3-4,11-13H2,(H4,24,25,26,27)
InChIKeyLXOVGKBHKVGVOF-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.69
Rot. Bonds8

About 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione

2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione (PubChem CID 5271327) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione
PubChem CID5271327
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione
SMILESNc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIInChI=1S/C23H23N5O3/c24-20-16(14-26-23(25)27-20)13-15-7-9-17(10-8-15)31-12-4-3-11-28-21(29)18-5-1-2-6-19(18)22(28)30/h1-2,5-10,14H,3-4,11-13H2,(H4,24,25,26,27)
InChIKeyLXOVGKBHKVGVOF-UHFFFAOYSA-N
XLogP2.69
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione (CID 5271327) is 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione is Nc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1.
What is the InChIKey of 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione?
The InChIKey is LXOVGKBHKVGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c24-20-16(14-26-23(25)27-20)13-15-7-9-17(10-8-15)31-12-4-3-11-28-21(29)18-5-1-2-6-19(18)22(28)30/h1-2,5-10,14H,3-4,11-13H2,(H4,24,25,26,27).
What are the key properties of 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione?
2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione has a molecular weight of 417.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]isoindole-1,3-dione is sourced from PubChem (CID 5271327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).