1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea

C27H30ClN5O6 — CID 146422883

About 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea

1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea (PubChem CID 146422883) has the molecular formula C27H30ClN5O6 and a molecular weight of 556.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea
• PubChem CID: 146422883
• Molecular Formula: C27H30ClN5O6
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.19
• IUPAC Name: 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea
• SMILES: O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl)NC1CC1
• InChI: InChI=1S/C27H30ClN5O6/c28-19-14-18(4-5-20(19)32-27(34)31-17-2-3-17)39-26-23-21(29-16-30-26)15-22(24-25(23)38-13-12-37-24)36-9-1-6-33-7-10-35-11-8-33/h4-5,14-17H,1-3,6-13H2,(H2,31,32,34)
• InChIKey: KJHSIEBFBJGTMQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea?

The IUPAC name of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea (CID 146422883) is 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea is O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl)NC1CC1.

What is the InChIKey of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea?

The InChIKey is KJHSIEBFBJGTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O6/c28-19-14-18(4-5-20(19)32-27(34)31-17-2-3-17)39-26-23-21(29-16-30-26)15-22(24-25(23)38-13-12-37-24)36-9-1-6-33-7-10-35-11-8-33/h4-5,14-17H,1-3,6-13H2,(H2,31,32,34).

What are the key properties of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea?

1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea has a molecular weight of 556.02 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 146422883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).