(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate

C22H20N4O5 — CID 146432459

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(CC(=O)ON4C(=O)CCC4=O)cc3)c2n1
InChIInChI=1S/C22H20N4O5/c1-13-11-14(2)25-10-9-17(21(25)23-13)22(30)24-16-5-3-15(4-6-16)12-20(29)31-26-18(27)7-8-19(26)28/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,30)
InChIKeyJZXIKCVZTPHVLF-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.35
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate (PubChem CID 146432459) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
PubChem CID146432459
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate
SMILESCc1cc(C)n2ccc(C(=O)Nc3ccc(CC(=O)ON4C(=O)CCC4=O)cc3)c2n1
InChIInChI=1S/C22H20N4O5/c1-13-11-14(2)25-10-9-17(21(25)23-13)22(30)24-16-5-3-15(4-6-16)12-20(29)31-26-18(27)7-8-19(26)28/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,30)
InChIKeyJZXIKCVZTPHVLF-UHFFFAOYSA-N
XLogP2.35
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate (CID 146432459) is (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate is Cc1cc(C)n2ccc(C(=O)Nc3ccc(CC(=O)ON4C(=O)CCC4=O)cc3)c2n1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
The InChIKey is JZXIKCVZTPHVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-13-11-14(2)25-10-9-17(21(25)23-13)22(30)24-16-5-3-15(4-6-16)12-20(29)31-26-18(27)7-8-19(26)28/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate has a molecular weight of 420.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]acetate is sourced from PubChem (CID 146432459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).