N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

C20H19ClN4O6 — CID 122417695

IUPACN-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESCCOC(C)Oc1cc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIInChI=1S/C20H19ClN4O6/c1-3-28-11(2)31-16-9-14-17(19-18(16)29-6-7-30-19)20(23-10-22-14)24-12-4-5-13(21)15(8-12)25(26)27/h4-5,8-11H,3,6-7H2,1-2H3,(H,22,23,24)
InChIKeyAGOVZOXQAPLQHF-UHFFFAOYSA-N
MW446.85 g/mol
LogP4.47
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine

N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (PubChem CID 122417695) has the molecular formula C20H19ClN4O6 and a molecular weight of 446.85 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
PubChem CID122417695
Molecular FormulaC20H19ClN4O6
Molecular Weight446.85 g/mol
Exact Mass446.10
IUPAC NameN-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
SMILESCCOC(C)Oc1cc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIInChI=1S/C20H19ClN4O6/c1-3-28-11(2)31-16-9-14-17(19-18(16)29-6-7-30-19)20(23-10-22-14)24-12-4-5-13(21)15(8-12)25(26)27/h4-5,8-11H,3,6-7H2,1-2H3,(H,22,23,24)
InChIKeyAGOVZOXQAPLQHF-UHFFFAOYSA-N
XLogP4.47
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-N-(3-methoxyphenyl)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 122417781
1-[2-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)amino]phenyl]-3-cyclopentylpropan-2-one
CID 157118650
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
N-(4-fluorophenyl)-5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127051046
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709311
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 43719386
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
CID 90323896
10-(3-chloro-4-nitrophenoxy)-5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline
CID 146403790

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine (CID 122417695) is N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is CCOC(C)Oc1cc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2c2c1OCCO2.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
The InChIKey is AGOVZOXQAPLQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O6/c1-3-28-11(2)31-16-9-14-17(19-18(16)29-6-7-30-19)20(23-10-22-14)24-12-4-5-13(21)15(8-12)25(26)27/h4-5,8-11H,3,6-7H2,1-2H3,(H,22,23,24).
What are the key properties of N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine?
N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine has a molecular weight of 446.85 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-5-(1-ethoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine is sourced from PubChem (CID 122417695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).