5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C25H23ClF2N4O4 — CID 122527073

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

5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527073) has the molecular formula C25H23ClF2N4O4 and a molecular weight of 516.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122527073
• Molecular Formula: C25H23ClF2N4O4
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(C(C)(F)F)c3)cnc21
• InChI: InChI=1S/C25H23ClF2N4O4/c1-25(27,28)16-11-18(13-29-12-16)36-20-14-30-22-21(19(20)10-15-4-6-17(26)7-5-15)23(34)32(8-3-9-33)24(35)31(22)2/h4-7,11-14,33H,3,8-10H2,1-2H3
• InChIKey: FWGXORUYZNOREA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 122527073) is 5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cncc(C(C)(F)F)c3)cnc21.

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

The InChIKey is FWGXORUYZNOREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O4/c1-25(27,28)16-11-18(13-29-12-16)36-20-14-30-22-21(19(20)10-15-4-6-17(26)7-5-15)23(34)32(8-3-9-33)24(35)31(22)2/h4-7,11-14,33H,3,8-10H2,1-2H3.

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

5-[(4-chlorophenyl)methyl]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 516.93 g/mol, XLogP of 4.02, 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]-6-[[5-(1,1-difluoroethyl)-3-pyridinyl]oxy]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).