N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide

C21H21N9O6S — CID 137243579

About N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide

N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide (PubChem CID 137243579) has the molecular formula C21H21N9O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide
• PubChem CID: 137243579
• Molecular Formula: C21H21N9O6S
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide
• SMILES: COc1ncnc(NS(=O)(=O)c2ccc(NCc3cnc4nc(NC(C)=O)[nH]c(=O)c4n3)cc2)c1OC
• InChI: InChI=1S/C21H21N9O6S/c1-11(31)26-21-28-17-15(19(32)29-21)27-13(9-23-17)8-22-12-4-6-14(7-5-12)37(33,34)30-18-16(35-2)20(36-3)25-10-24-18/h4-7,9-10,22H,8H2,1-3H3,(H,24,25,30)(H2,23,26,28,29,31,32)
• InChIKey: YCXHXMXBWXYKJP-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 203.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide?

The IUPAC name of N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide (CID 137243579) is N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide.

What is the SMILES notation for N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide?

The canonical SMILES for N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide is COc1ncnc(NS(=O)(=O)c2ccc(NCc3cnc4nc(NC(C)=O)[nH]c(=O)c4n3)cc2)c1OC.

What is the InChIKey of N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide?

The InChIKey is YCXHXMXBWXYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O6S/c1-11(31)26-21-28-17-15(19(32)29-21)27-13(9-23-17)8-22-12-4-6-14(7-5-12)37(33,34)30-18-16(35-2)20(36-3)25-10-24-18/h4-7,9-10,22H,8H2,1-3H3,(H,24,25,30)(H2,23,26,28,29,31,32).

What are the key properties of N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide?

N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide has a molecular weight of 527.52 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]methyl]-4-oxo-3H-pteridin-2-yl]acetamide is sourced from PubChem (CID 137243579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).