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

C26H24ClN5O7 — CID 146403798

About 1-[3-chloro-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-[3-chloro-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 146403798) has the molecular formula C26H24ClN5O7 and a molecular weight of 553.96 g/mol. Its IUPAC name is 1-[3-chloro-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-[3-chloro-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: 146403798
• Molecular Formula: C26H24ClN5O7
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.14
• IUPAC Name: 1-[3-chloro-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)cc3Cl)c2c2c1OCCO2
• InChI: InChI=1S/C26H24ClN5O7/c1-34-7-8-36-20-13-18-22(24-23(20)37-9-10-38-24)25(30-14-29-18)39-19-4-3-15(11-17(19)27)31-26(33)32-16-5-6-28-21(12-16)35-2/h3-6,11-14H,7-10H2,1-2H3,(H2,28,31,32,33)
• InChIKey: GLRCHVCUTNJMPR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 135.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	4.92
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-[3-chloro-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-[3-chloro-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 146403798) is 1-[3-chloro-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-[3-chloro-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-[3-chloro-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)cc3Cl)c2c2c1OCCO2.

What is the InChIKey of 1-[3-chloro-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 GLRCHVCUTNJMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O7/c1-34-7-8-36-20-13-18-22(24-23(20)37-9-10-38-24)25(30-14-29-18)39-19-4-3-15(11-17(19)27)31-26(33)32-16-5-6-28-21(12-16)35-2/h3-6,11-14H,7-10H2,1-2H3,(H2,28,31,32,33).

What are the key properties of 1-[3-chloro-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-[3-chloro-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 553.96 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-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 146403798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).