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

C24H20ClN5O6 — CID 146403793

IUPAC1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)c(Cl)c2)ccn1
InChIInChI=1S/C24H20ClN5O6/c1-32-18-11-16-20(22-21(18)34-7-8-35-22)23(28-12-27-16)36-17-4-3-13(9-15(17)25)29-24(31)30-14-5-6-26-19(10-14)33-2/h3-6,9-12H,7-8H2,1-2H3,(H2,26,29,30,31)
InChIKeyXWLIYQCHAADJLA-UHFFFAOYSA-N
MW509.91 g/mol
LogP4.90
Rot. Bonds6

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

1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea (PubChem CID 146403793) has the molecular formula C24H20ClN5O6 and a molecular weight of 509.91 g/mol. Its IUPAC name is 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea
PubChem CID146403793
Molecular FormulaC24H20ClN5O6
Molecular Weight509.91 g/mol
Exact Mass509.11
IUPAC Name1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)c(Cl)c2)ccn1
InChIInChI=1S/C24H20ClN5O6/c1-32-18-11-16-20(22-21(18)34-7-8-35-22)23(28-12-27-16)36-17-4-3-13(9-15(17)25)29-24(31)30-14-5-6-26-19(10-14)33-2/h3-6,9-12H,7-8H2,1-2H3,(H2,26,29,30,31)
InChIKeyXWLIYQCHAADJLA-UHFFFAOYSA-N
XLogP4.90
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.91
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
The IUPAC name of 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea (CID 146403793) is 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea.
What is the SMILES notation for 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
The canonical SMILES for 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea is COc1cc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)c(Cl)c2)ccn1.
What is the InChIKey of 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
The InChIKey is XWLIYQCHAADJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O6/c1-32-18-11-16-20(22-21(18)34-7-8-35-22)23(28-12-27-16)36-17-4-3-13(9-15(17)25)29-24(31)30-14-5-6-26-19(10-14)33-2/h3-6,9-12H,7-8H2,1-2H3,(H2,26,29,30,31).
What are the key properties of 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea?
1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea has a molecular weight of 509.91 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)urea is sourced from PubChem (CID 146403793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).