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

C24H26ClN5O5 — CID 146421572

IUPAC1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea
SMILESCN(C)CCOc1cc2ncnc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C24H26ClN5O5/c1-30(2)7-8-32-19-12-18-20(22-21(19)33-9-10-34-22)23(27-13-26-18)35-15-5-6-17(16(25)11-15)29-24(31)28-14-3-4-14/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,28,29,31)
InChIKeyLUAFTGUZYHOFJP-UHFFFAOYSA-N
MW499.96 g/mol
LogP4.07
Rot. Bonds8

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

1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea (PubChem CID 146421572) has the molecular formula C24H26ClN5O5 and a molecular weight of 499.96 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea
PubChem CID146421572
Molecular FormulaC24H26ClN5O5
Molecular Weight499.96 g/mol
Exact Mass499.16
IUPAC Name1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea
SMILESCN(C)CCOc1cc2ncnc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2c2c1OCCO2
InChIInChI=1S/C24H26ClN5O5/c1-30(2)7-8-32-19-12-18-20(22-21(19)33-9-10-34-22)23(27-13-26-18)35-15-5-6-17(16(25)11-15)29-24(31)28-14-3-4-14/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,28,29,31)
InChIKeyLUAFTGUZYHOFJP-UHFFFAOYSA-N
XLogP4.07
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea (CID 146421572) is 1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea is CN(C)CCOc1cc2ncnc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2c2c1OCCO2.
What is the InChIKey of 1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea?
The InChIKey is LUAFTGUZYHOFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5/c1-30(2)7-8-32-19-12-18-20(22-21(19)33-9-10-34-22)23(27-13-26-18)35-15-5-6-17(16(25)11-15)29-24(31)28-14-3-4-14/h5-6,11-14H,3-4,7-10H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea?
1-[2-chloro-4-[[5-[2-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea has a molecular weight of 499.96 g/mol, XLogP of 4.07, 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-(dimethylamino)ethoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 146421572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).