2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C19H20F3N5O7S — CID 19787884

IUPAC2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H20F3N5O7S/c1-10(2)15(16(29)19(20,21)22)24-14(28)9-26-17(11-4-6-12(7-5-11)27(31)32)23-8-13(18(26)30)25-35(3,33)34/h4-8,10,15,25H,9H2,1-3H3,(H,24,28)
InChIKeyUCVCHLCTEUCXGE-UHFFFAOYSA-N
MW519.46 g/mol
LogP1.46
Rot. Bonds9

About 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 19787884) has the molecular formula C19H20F3N5O7S and a molecular weight of 519.46 g/mol. Its IUPAC name is 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID19787884
Molecular FormulaC19H20F3N5O7S
Molecular Weight519.46 g/mol
Exact Mass519.10
IUPAC Name2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C19H20F3N5O7S/c1-10(2)15(16(29)19(20,21)22)24-14(28)9-26-17(11-4-6-12(7-5-11)27(31)32)23-8-13(18(26)30)25-35(3,33)34/h4-8,10,15,25H,9H2,1-3H3,(H,24,28)
InChIKeyUCVCHLCTEUCXGE-UHFFFAOYSA-N
XLogP1.46
TPSA170.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 19787884) is 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)ncc(NS(C)(=O)=O)c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is UCVCHLCTEUCXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O7S/c1-10(2)15(16(29)19(20,21)22)24-14(28)9-26-17(11-4-6-12(7-5-11)27(31)32)23-8-13(18(26)30)25-35(3,33)34/h4-8,10,15,25H,9H2,1-3H3,(H,24,28).
What are the key properties of 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 519.46 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methanesulfonamido)-2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 19787884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).