6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

C23H24BrF3N4O5 — CID 118875490

About 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875490) has the molecular formula C23H24BrF3N4O5 and a molecular weight of 573.37 g/mol. Its IUPAC name is 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875490
• Molecular Formula: C23H24BrF3N4O5
• Molecular Weight: 573.37 g/mol
• Exact Mass: 572.09
• IUPAC Name: 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc21
• InChI: InChI=1S/C23H24BrF3N4O5/c1-30-20-18(21(33)31(22(30)34)8-4-10-36-16-5-2-3-9-35-16)17(14(24)12-29-20)19(32)13-6-7-15(28-11-13)23(25,26)27/h6-7,11-12,16,19,32H,2-5,8-10H2,1H3
• InChIKey: RDOWLTIISYQBJL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 108.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.37
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875490) is 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(C(F)(F)F)nc3)c(Br)cnc21.

What is the InChIKey of 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RDOWLTIISYQBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3N4O5/c1-30-20-18(21(33)31(22(30)34)8-4-10-36-16-5-2-3-9-35-16)17(14(24)12-29-20)19(32)13-6-7-15(28-11-13)23(25,26)27/h6-7,11-12,16,19,32H,2-5,8-10H2,1H3.

What are the key properties of 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 573.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-5-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).