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

C26H29ClN4O6 — CID 146403805

IUPAC1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea
SMILESCOCCOc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C26H29ClN4O6/c1-33-9-10-34-21-14-20-22(24-23(21)35-11-12-36-24)25(29-15-28-20)37-17-7-8-19(18(27)13-17)31-26(32)30-16-5-3-2-4-6-16/h7-8,13-16H,2-6,9-12H2,1H3,(H2,30,31,32)
InChIKeyUEWRNSKFVGXJPA-UHFFFAOYSA-N
MW528.99 g/mol
LogP5.33
Rot. Bonds8

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

1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea (PubChem CID 146403805) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 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]oxy]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea
PubChem CID146403805
Molecular FormulaC26H29ClN4O6
Molecular Weight528.99 g/mol
Exact Mass528.18
IUPAC Name1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea
SMILESCOCCOc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C26H29ClN4O6/c1-33-9-10-34-21-14-20-22(24-23(21)35-11-12-36-24)25(29-15-28-20)37-17-7-8-19(18(27)13-17)31-26(32)30-16-5-3-2-4-6-16/h7-8,13-16H,2-6,9-12H2,1H3,(H2,30,31,32)
InChIKeyUEWRNSKFVGXJPA-UHFFFAOYSA-N
XLogP5.33
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]oxy]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea (CID 146403805) is 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea.
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]oxy]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea is COCCOc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)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]oxy]phenyl]-3-cyclohexylurea?
The InChIKey is UEWRNSKFVGXJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-33-9-10-34-21-14-20-22(24-23(21)35-11-12-36-24)25(29-15-28-20)37-17-7-8-19(18(27)13-17)31-26(32)30-16-5-3-2-4-6-16/h7-8,13-16H,2-6,9-12H2,1H3,(H2,30,31,32).
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]oxy]phenyl]-3-cyclohexylurea?
1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclohexylurea has a molecular weight of 528.99 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]oxy]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 146403805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).