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

C26H24ClF2N3O5 — CID 122527070

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

5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527070) has the molecular formula C26H24ClF2N3O5 and a molecular weight of 531.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122527070
• Molecular Formula: C26H24ClF2N3O5
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.14
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccc(OC(C)(F)F)c3)cnc21
• InChI: InChI=1S/C26H24ClF2N3O5/c1-26(28,29)37-19-6-3-5-18(14-19)36-21-15-30-23-22(20(21)13-16-7-9-17(27)10-8-16)24(34)32(11-4-12-33)25(35)31(23)2/h3,5-10,14-15,33H,4,11-13H2,1-2H3
• InChIKey: MQFBTDLYNNFYAJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 122527070) is 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

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

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

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

The InChIKey is MQFBTDLYNNFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5/c1-26(28,29)37-19-6-3-5-18(14-19)36-21-15-30-23-22(20(21)13-16-7-9-17(27)10-8-16)24(34)32(11-4-12-33)25(35)31(23)2/h3,5-10,14-15,33H,4,11-13H2,1-2H3.

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

5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 531.94 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenoxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).