2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide

C24H24N4O3S — CID 24578458

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide (PubChem CID 24578458) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
• PubChem CID: 24578458
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide
• SMILES: Cc1cc(N)nc(SCC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C24H24N4O3S/c1-17-14-22(25)27-24(26-17)32-16-23(29)28(11-5-8-18-6-3-2-4-7-18)19-9-10-20-21(15-19)31-13-12-30-20/h2-10,14-15H,11-13,16H2,1H3,(H2,25,26,27)/b8-5+
• InChIKey: XYZDVPWIABXDSL-VMPITWQZSA-N
• XLogP: 3.98
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide?

The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide (CID 24578458) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide.

What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide?

The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide is Cc1cc(N)nc(SCC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide?

The InChIKey is XYZDVPWIABXDSL-VMPITWQZSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17-14-22(25)27-24(26-17)32-16-23(29)28(11-5-8-18-6-3-2-4-7-18)19-9-10-20-21(15-19)31-13-12-30-20/h2-10,14-15H,11-13,16H2,1H3,(H2,25,26,27)/b8-5+.

What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide?

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide is sourced from PubChem (CID 24578458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).