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

C25H21ClF3N3O5 — CID 118875534

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

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875534) has the molecular formula C25H21ClF3N3O5 and a molecular weight of 535.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875534
• Molecular Formula: C25H21ClF3N3O5
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.11
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(OC(F)(F)F)c3)cnc21
• InChI: InChI=1S/C25H21ClF3N3O5/c1-31-22-21(23(34)32(24(31)35)10-3-11-33)19(12-15-6-8-16(26)9-7-15)20(14-30-22)36-17-4-2-5-18(13-17)37-25(27,28)29/h2,4-9,13-14,33H,3,10-12H2,1H3
• InChIKey: PMLZCDURBBFCIG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875534) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione.

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

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

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

The InChIKey is PMLZCDURBBFCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5/c1-31-22-21(23(34)32(24(31)35)10-3-11-33)19(12-15-6-8-16(26)9-7-15)20(14-30-22)36-17-4-2-5-18(13-17)37-25(27,28)29/h2,4-9,13-14,33H,3,10-12H2,1H3.

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

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 535.91 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).