1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C24H23N5O4 — CID 108743602

About 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108743602) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 108743602
• Molecular Formula: C24H23N5O4
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cc(C)nc(Nc2ccc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)n1
• InChI: InChI=1S/C24H23N5O4/c1-14-9-15(2)26-24(25-14)28-18-5-3-17(4-6-18)27-23(31)16-10-22(30)29(12-16)19-7-8-20-21(11-19)33-13-32-20/h3-9,11,16H,10,12-13H2,1-2H3,(H,27,31)(H,25,26,28)
• InChIKey: HWRPMIMQYMNRGA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 108743602) is 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)nc(Nc2ccc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is HWRPMIMQYMNRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-9-15(2)26-24(25-14)28-18-5-3-17(4-6-18)27-23(31)16-10-22(30)29(12-16)19-7-8-20-21(11-19)33-13-32-20/h3-9,11,16H,10,12-13H2,1-2H3,(H,27,31)(H,25,26,28).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108743602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).