N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

C20H20F5N5O2S — CID 136982899

About N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 136982899) has the molecular formula C20H20F5N5O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• PubChem CID: 136982899
• Molecular Formula: C20H20F5N5O2S
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.13
• IUPAC Name: N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
• SMILES: CC(C)C(C)(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C20H20F5N5O2S/c1-12(2)20(3,13-5-7-14(8-6-13)33(21,22,23,24)25)30-19(32)15-11-16(31)29-18(28-15)17-26-9-4-10-27-17/h4-12H,1-3H3,(H,30,32)(H,28,29,31)
• InChIKey: SZJYEXGHSSMYKI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The IUPAC name of N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 136982899) is N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The canonical SMILES for N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is CC(C)C(C)(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

The InChIKey is SZJYEXGHSSMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N5O2S/c1-12(2)20(3,13-5-7-14(8-6-13)33(21,22,23,24)25)30-19(32)15-11-16(31)29-18(28-15)17-26-9-4-10-27-17/h4-12H,1-3H3,(H,30,32)(H,28,29,31).

What are the key properties of N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?

N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 489.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).