N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C23H23N5O4 — CID 53047921

About N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 53047921) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 53047921
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C23H23N5O4/c1-15-12-21(27-23(24-15)28-8-10-30-11-9-28)25-17-3-5-18(6-4-17)26-22(29)16-2-7-19-20(13-16)32-14-31-19/h2-7,12-13H,8-11,14H2,1H3,(H,26,29)(H,24,25,27)
• InChIKey: NENOXZSOVDLGKE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 53047921) is N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is NENOXZSOVDLGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-15-12-21(27-23(24-15)28-8-10-30-11-9-28)25-17-3-5-18(6-4-17)26-22(29)16-2-7-19-20(13-16)32-14-31-19/h2-7,12-13H,8-11,14H2,1H3,(H,26,29)(H,24,25,27).

What are the key properties of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?

N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 53047921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).