4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid

C19H17BrF3N4O4+ — CID 118875438

About 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid

4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid (PubChem CID 118875438) has the molecular formula C19H17BrF3N4O4+ and a molecular weight of 502.27 g/mol. Its IUPAC name is 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid
• PubChem CID: 118875438
• Molecular Formula: C19H17BrF3N4O4+
• Molecular Weight: 502.27 g/mol
• Exact Mass: 501.04
• IUPAC Name: 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid
• SMILES: C[N+]1(CCCC(=O)O)C(=O)Nc2ncc(Br)c(Cc3ccc(C(F)(F)F)nc3)c2C1=O
• InChI: InChI=1S/C19H16BrF3N4O4/c1-27(6-2-3-14(28)29)17(30)15-11(12(20)9-25-16(15)26-18(27)31)7-10-4-5-13(24-8-10)19(21,22)23/h4-5,8-9H,2-3,6-7H2,1H3,(H-,25,26,28,29,30,31)/p+1
• InChIKey: YWTPLWCWEMNNAV-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.27
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid?

The IUPAC name of 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid (CID 118875438) is 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid.

What is the SMILES notation for 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid?

The canonical SMILES for 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid is C[N+]1(CCCC(=O)O)C(=O)Nc2ncc(Br)c(Cc3ccc(C(F)(F)F)nc3)c2C1=O.

What is the InChIKey of 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid?

The InChIKey is YWTPLWCWEMNNAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16BrF3N4O4/c1-27(6-2-3-14(28)29)17(30)15-11(12(20)9-25-16(15)26-18(27)31)7-10-4-5-13(24-8-10)19(21,22)23/h4-5,8-9H,2-3,6-7H2,1H3,(H-,25,26,28,29,30,31)/p+1.

What are the key properties of 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid?

4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid has a molecular weight of 502.27 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-3-methyl-2,4-dioxo-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]butanoic acid is sourced from PubChem (CID 118875438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).