2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid

C20H25ClF4N5O10PS — CID 15940255

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid (PubChem CID 15940255) has the molecular formula C20H25ClF4N5O10PS and a molecular weight of 669.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid
• PubChem CID: 15940255
• Molecular Formula: C20H25ClF4N5O10PS
• Molecular Weight: 669.93 g/mol
• Exact Mass: 669.07
• IUPAC Name: 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid
• SMILES: CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C17H17ClF4N4O5S.C3H8NO5P/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29;5-3(6)1-4-2-10(7,8)9/h5-8H,1-4H3,(H,23,28);4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: RHEBEGSXRWLKNZ-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 217.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.93
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid (CID 15940255) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid is CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.O=C(O)CNCP(=O)(O)O.

What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid?

The InChIKey is RHEBEGSXRWLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O5S.C3H8NO5P/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29;5-3(6)1-4-2-10(7,8)9/h5-8H,1-4H3,(H,23,28);4H,1-2H2,(H,5,6)(H2,7,8,9).

What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid?

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid has a molecular weight of 669.93 g/mol, XLogP of 0.46, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 15940255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).