1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea

C26H21ClF3N5O6 — CID 146403699

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea (PubChem CID 146403699) has the molecular formula C26H21ClF3N5O6 and a molecular weight of 591.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea
• PubChem CID: 146403699
• Molecular Formula: C26H21ClF3N5O6
• Molecular Weight: 591.93 g/mol
• Exact Mass: 591.11
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea
• SMILES: COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn3)c2c2c1OCCO2
• InChI: InChI=1S/C26H21ClF3N5O6/c1-37-6-7-38-19-11-18-21(23-22(19)39-8-9-40-23)24(33-13-32-18)41-20-5-3-15(12-31-20)35-25(36)34-14-2-4-17(27)16(10-14)26(28,29)30/h2-5,10-13H,6-9H2,1H3,(H2,34,35,36)
• InChIKey: AYBPCPHAXKJBPY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.93
LogP ≤ 5	5.93
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea (CID 146403699) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea is COCCOc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn3)c2c2c1OCCO2.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea?

The InChIKey is AYBPCPHAXKJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O6/c1-37-6-7-38-19-11-18-21(23-22(19)39-8-9-40-23)24(33-13-32-18)41-20-5-3-15(12-31-20)35-25(36)34-14-2-4-17(27)16(10-14)26(28,29)30/h2-5,10-13H,6-9H2,1H3,(H2,34,35,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea has a molecular weight of 591.93 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]urea is sourced from PubChem (CID 146403699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).