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

C26H21F6N3O4 — CID 118875529

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

3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875529) has the molecular formula C26H21F6N3O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875529
• Molecular Formula: C26H21F6N3O4
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.14
• IUPAC Name: 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21
• InChI: InChI=1S/C26H21F6N3O4/c1-34-22-21(23(37)35(24(34)38)10-3-11-36)19(12-15-6-8-16(9-7-15)25(27,28)29)20(14-33-22)39-18-5-2-4-17(13-18)26(30,31)32/h2,4-9,13-14,36H,3,10-12H2,1H3
• InChIKey: CNSVJHMODXMQLT-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875529) is 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(C(F)(F)F)cc3)c(Oc3cccc(C(F)(F)F)c3)cnc21.

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

The InChIKey is CNSVJHMODXMQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O4/c1-34-22-21(23(37)35(24(34)38)10-3-11-36)19(12-15-6-8-16(9-7-15)25(27,28)29)20(14-33-22)39-18-5-2-4-17(13-18)26(30,31)32/h2,4-9,13-14,36H,3,10-12H2,1H3.

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

3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 553.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).