1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

C30H28F2N6O5 — CID 123978065

About 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 123978065) has the molecular formula C30H28F2N6O5 and a molecular weight of 590.59 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 123978065
• Molecular Formula: C30H28F2N6O5
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.21
• IUPAC Name: 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• SMILES: [H]/N=C/Cc1ncc(N2CCOCC2)cc1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C30H28F2N6O5/c1-2-36-18-23(29(40)38(30(36)41)21-6-3-19(31)4-7-21)28(39)35-20-5-8-26(24(32)15-20)43-27-16-22(17-34-25(27)9-10-33)37-11-13-42-14-12-37/h3-8,10,15-18,33H,2,9,11-14H2,1H3,(H,35,39)/b33-10+
• InChIKey: DVGCLPIUGMTRTK-AOJZPQQRSA-N
• XLogP: 3.77
• TPSA: 131.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (CID 123978065) is 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is [H]/N=C/Cc1ncc(N2CCOCC2)cc1Oc1ccc(NC(=O)c2cn(CC)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F.

What is the InChIKey of 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is DVGCLPIUGMTRTK-AOJZPQQRSA-N. The full InChI is InChI=1S/C30H28F2N6O5/c1-2-36-18-23(29(40)38(30(36)41)21-6-3-19(31)4-7-21)28(39)35-20-5-8-26(24(32)15-20)43-27-16-22(17-34-25(27)9-10-33)37-11-13-42-14-12-37/h3-8,10,15-18,33H,2,9,11-14H2,1H3,(H,35,39)/b33-10+.

What are the key properties of 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 590.59 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-fluoro-4-[[2-(2-iminoethyl)-5-morpholin-4-yl-3-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 123978065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).