[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate

C30H23F3N4O7 — CID 121331950

About [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate

[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate (PubChem CID 121331950) has the molecular formula C30H23F3N4O7 and a molecular weight of 608.53 g/mol. Its IUPAC name is [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate.

Molecular Properties

• Compound Name: [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate
• PubChem CID: 121331950
• Molecular Formula: C30H23F3N4O7
• Molecular Weight: 608.53 g/mol
• Exact Mass: 608.15
• IUPAC Name: [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate
• SMILES: CCn1cc(OC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2F)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C30H23F3N4O7/c1-4-36-15-25(28(38)37(30(36)40)17-7-5-16(31)6-8-17)44-29(39)35-19-9-10-22(27(33)26(19)32)43-21-11-12-34-20-14-24(42-3)23(41-2)13-18(20)21/h5-15H,4H2,1-3H3,(H,35,39)
• InChIKey: JPKRRYPOZWZUSW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate?

The IUPAC name of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate (CID 121331950) is [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate.

What is the SMILES notation for [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate?

The canonical SMILES for [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate is CCn1cc(OC(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2F)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate?

The InChIKey is JPKRRYPOZWZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O7/c1-4-36-15-25(28(38)37(30(36)40)17-7-5-16(31)6-8-17)44-29(39)35-19-9-10-22(27(33)26(19)32)43-21-11-12-34-20-14-24(42-3)23(41-2)13-18(20)21/h5-15H,4H2,1-3H3,(H,35,39).

What are the key properties of [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate?

[1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate has a molecular weight of 608.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-3-(4-fluorophenyl)-2,4-dioxopyrimidin-5-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-difluorophenyl]carbamate is sourced from PubChem (CID 121331950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).