6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione

C₂₄H₂₀ClF₃N₄O₄ — CID 118875523

About 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875523) has the molecular formula C₂₄H₂₀ClF₃N₄O₄ and a molecular weight of 520.90 g/mol. Its IUPAC name is 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875523
• Molecular Formula: C₂₄H₂₀ClF₃N₄O₄
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.11
• IUPAC Name: 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(Cl)c3)cnc21
• InChI: InChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)8-3-9-33)17(10-14-6-7-19(29-12-14)24(26,27)28)18(13-30-21)36-16-5-2-4-15(25)11-16/h2,4-7,11-13,33H,3,8-10H2,1H3
• InChIKey: CKLYQGCLFSNGFD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.90
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875523) is 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)nc3)c(Oc3cccc(Cl)c3)cnc21.

What is the InChIKey of 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is CKLYQGCLFSNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)8-3-9-33)17(10-14-6-7-19(29-12-14)24(26,27)28)18(13-30-21)36-16-5-2-4-15(25)11-16/h2,4-7,11-13,33H,3,8-10H2,1H3.

What are the key properties of 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.90 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenoxy)-3-(3-hydroxypropyl)-1-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118875523 — identifiers, structure, computed properties (public domain)

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