2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile

C21H20N4O3 — CID 122417721

IUPAC2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile
SMILESCc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N
InChIInChI=1S/C21H20N4O3/c1-12(2)28-17-9-16-18(20-19(17)26-6-7-27-20)21(24-11-23-16)25-15-5-4-13(3)14(8-15)10-22/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,23,24,25)
InChIKeyZWNCQIXWOVNQET-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.11
Rot. Bonds4

About 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile

2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile (PubChem CID 122417721) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile
PubChem CID122417721
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile
SMILESCc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N
InChIInChI=1S/C21H20N4O3/c1-12(2)28-17-9-16-18(20-19(17)26-6-7-27-20)21(24-11-23-16)25-15-5-4-13(3)14(8-15)10-22/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,23,24,25)
InChIKeyZWNCQIXWOVNQET-UHFFFAOYSA-N
XLogP4.11
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile?
The IUPAC name of 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile (CID 122417721) is 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile.
What is the SMILES notation for 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile?
The canonical SMILES for 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile is Cc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N.
What is the InChIKey of 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile?
The InChIKey is ZWNCQIXWOVNQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12(2)28-17-9-16-18(20-19(17)26-6-7-27-20)21(24-11-23-16)25-15-5-4-13(3)14(8-15)10-22/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,23,24,25).
What are the key properties of 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile?
2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-propan-2-yloxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]benzonitrile is sourced from PubChem (CID 122417721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).