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

C26H25ClN6O6 — CID 146403745

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

1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea (PubChem CID 146403745) has the molecular formula C26H25ClN6O6 and a molecular weight of 552.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea
• PubChem CID: 146403745
• Molecular Formula: C26H25ClN6O6
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.15
• IUPAC Name: 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea
• SMILES: COCCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccnc(OC)c4)c(Cl)c3)c2c2c1OCCO2
• InChI: InChI=1S/C26H25ClN6O6/c1-35-7-8-37-20-13-19-22(24-23(20)38-9-10-39-24)25(30-14-29-19)31-15-3-4-18(17(27)11-15)33-26(34)32-16-5-6-28-21(12-16)36-2/h3-6,11-14H,7-10H2,1-2H3,(H,29,30,31)(H2,28,32,33,34)
• InChIKey: MZHBGAOKWCHVDM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 137.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
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-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea?

The IUPAC name of 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea (CID 146403745) is 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea.

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

The canonical SMILES for 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea is COCCOc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccnc(OC)c4)c(Cl)c3)c2c2c1OCCO2.

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

The InChIKey is MZHBGAOKWCHVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O6/c1-35-7-8-37-20-13-19-22(24-23(20)38-9-10-39-24)25(30-14-29-19)31-15-3-4-18(17(27)11-15)33-26(34)32-16-5-6-28-21(12-16)36-2/h3-6,11-14H,7-10H2,1-2H3,(H,29,30,31)(H2,28,32,33,34).

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

1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea has a molecular weight of 552.98 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]amino]phenyl]-3-(2-methoxy-4-pyridinyl)urea is sourced from PubChem (CID 146403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).