2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

C18H20N8O5S2 — CID 2130743

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(N)n3)cc2)nc(OC)n1
InChIInChI=1S/C18H20N8O5S2/c1-30-16-8-14(24-17(25-16)31-2)26-33(28,29)11-5-3-10(4-6-11)21-15(27)9-32-18-22-12(19)7-13(20)23-18/h3-8H,9H2,1-2H3,(H,21,27)(H,24,25,26)(H4,19,20,22,23)
InChIKeyFROGABNVAFLMDR-UHFFFAOYSA-N
MW492.54 g/mol
LogP0.98
Rot. Bonds9

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (PubChem CID 2130743) has the molecular formula C18H20N8O5S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
PubChem CID2130743
Molecular FormulaC18H20N8O5S2
Molecular Weight492.54 g/mol
Exact Mass492.10
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(N)n3)cc2)nc(OC)n1
InChIInChI=1S/C18H20N8O5S2/c1-30-16-8-14(24-17(25-16)31-2)26-33(28,29)11-5-3-10(4-6-11)21-15(27)9-32-18-22-12(19)7-13(20)23-18/h3-8H,9H2,1-2H3,(H,21,27)(H,24,25,26)(H4,19,20,22,23)
InChIKeyFROGABNVAFLMDR-UHFFFAOYSA-N
XLogP0.98
TPSA197.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (CID 2130743) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(N)n3)cc2)nc(OC)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is FROGABNVAFLMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O5S2/c1-30-16-8-14(24-17(25-16)31-2)26-33(28,29)11-5-3-10(4-6-11)21-15(27)9-32-18-22-12(19)7-13(20)23-18/h3-8H,9H2,1-2H3,(H,21,27)(H,24,25,26)(H4,19,20,22,23).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2130743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).