N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide

C22H22N4O5S — CID 18587739

About N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide (PubChem CID 18587739) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
• PubChem CID: 18587739
• Molecular Formula: C22H22N4O5S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide
• SMILES: COc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c(CSc2nc(C)cc(C)n2)cc1=O
• InChI: InChI=1S/C22H22N4O5S/c1-13-6-14(2)24-22(23-13)32-11-16-8-17(27)20(29-3)9-26(16)10-21(28)25-15-4-5-18-19(7-15)31-12-30-18/h4-9H,10-12H2,1-3H3,(H,25,28)
• InChIKey: LDPRCRIJKROGJN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide (CID 18587739) is N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide is COc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c(CSc2nc(C)cc(C)n2)cc1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?

The InChIKey is LDPRCRIJKROGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-13-6-14(2)24-22(23-13)32-11-16-8-17(27)20(29-3)9-26(16)10-21(28)25-15-4-5-18-19(7-15)31-12-30-18/h4-9H,10-12H2,1-3H3,(H,25,28).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methoxy-4-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 18587739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).