2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C20H25F3N6O7S2 — CID 67883796

IUPAC2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCNS(=O)(=O)N(c1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O)S(=O)(=O)NC
InChIInChI=1S/C20H25F3N6O7S2/c1-12(2)16(17(31)20(21,22)23)27-15(30)11-28-18(13-8-6-5-7-9-13)26-10-14(19(28)32)29(37(33,34)24-3)38(35,36)25-4/h5-10,12,16,24-25H,11H2,1-4H3,(H,27,30)
InChIKeyIAKMBTANZLUTFC-UHFFFAOYSA-N
MW582.58 g/mol
LogP-0.08
Rot. Bonds11

About 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 67883796) has the molecular formula C20H25F3N6O7S2 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID67883796
Molecular FormulaC20H25F3N6O7S2
Molecular Weight582.58 g/mol
Exact Mass582.12
IUPAC Name2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCNS(=O)(=O)N(c1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O)S(=O)(=O)NC
InChIInChI=1S/C20H25F3N6O7S2/c1-12(2)16(17(31)20(21,22)23)27-15(30)11-28-18(13-8-6-5-7-9-13)26-10-14(19(28)32)29(37(33,34)24-3)38(35,36)25-4/h5-10,12,16,24-25H,11H2,1-4H3,(H,27,30)
InChIKeyIAKMBTANZLUTFC-UHFFFAOYSA-N
XLogP-0.08
TPSA176.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 67883796) is 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CNS(=O)(=O)N(c1cnc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O)S(=O)(=O)NC.
What is the InChIKey of 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is IAKMBTANZLUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O7S2/c1-12(2)16(17(31)20(21,22)23)27-15(30)11-28-18(13-8-6-5-7-9-13)26-10-14(19(28)32)29(37(33,34)24-3)38(35,36)25-4/h5-10,12,16,24-25H,11H2,1-4H3,(H,27,30).
What are the key properties of 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 582.58 g/mol, XLogP of -0.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[bis(methylsulfamoyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 67883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).