1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea

C26H25N5O7 — CID 146403802

About 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea

1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea (PubChem CID 146403802) has the molecular formula C26H25N5O7 and a molecular weight of 519.51 g/mol. Its IUPAC name is 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea
• PubChem CID: 146403802
• Molecular Formula: C26H25N5O7
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea
• SMILES: COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(OC)c4)cc3)c2c2c1OCCO2
• InChI: InChI=1S/C26H25N5O7/c1-33-9-10-35-20-14-19-22(24-23(20)36-11-12-37-24)25(29-15-28-19)38-18-5-3-16(4-6-18)30-26(32)31-17-7-8-27-21(13-17)34-2/h3-8,13-15H,9-12H2,1-2H3,(H2,27,30,31,32)
• InChIKey: JAXVKHNWEQCHGO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?

The IUPAC name of 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea (CID 146403802) is 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea.

What is the SMILES notation for 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?

The canonical SMILES for 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea is COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccnc(OC)c4)cc3)c2c2c1OCCO2.

What is the InChIKey of 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?

The InChIKey is JAXVKHNWEQCHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O7/c1-33-9-10-35-20-14-19-22(24-23(20)36-11-12-37-24)25(29-15-28-19)38-18-5-3-16(4-6-18)30-26(32)31-17-7-8-27-21(13-17)34-2/h3-8,13-15H,9-12H2,1-2H3,(H2,27,30,31,32).

What are the key properties of 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?

1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea has a molecular weight of 519.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea is sourced from PubChem (CID 146403802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).