N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine

C20H18ClN3O4 — CID 126605179

IUPACN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESClc1ccc2c(c1Nc1ncnc3cccc(OC4CCOCC4)c13)OCO2
InChIInChI=1S/C20H18ClN3O4/c21-13-4-5-16-19(27-11-26-16)18(13)24-20-17-14(22-10-23-20)2-1-3-15(17)28-12-6-8-25-9-7-12/h1-5,10,12H,6-9,11H2,(H,22,23,24)
InChIKeyXOGZFDOFONCLLI-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.31
Rot. Bonds4

About N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 126605179) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID126605179
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC NameN-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine
SMILESClc1ccc2c(c1Nc1ncnc3cccc(OC4CCOCC4)c13)OCO2
InChIInChI=1S/C20H18ClN3O4/c21-13-4-5-16-19(27-11-26-16)18(13)24-20-17-14(22-10-23-20)2-1-3-15(17)28-12-6-8-25-9-7-12/h1-5,10,12H,6-9,11H2,(H,22,23,24)
InChIKeyXOGZFDOFONCLLI-UHFFFAOYSA-N
XLogP4.31
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 173003015
tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 11974448
N-(1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 11974021
N-(5-chloro-2,2-dideuterio-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 138698452
N-(2-chloro-5-methoxyphenyl)-5-(oxan-4-yloxy)-7-[[(2R)-oxiran-2-yl]methoxy]quinazolin-4-amine
CID 86594820
[4-(2,4-dichloro-5-methoxyanilino)-5-(oxan-4-yloxy)quinazolin-7-yl] acetate
CID 22140824
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine;hydrochloride
CID 11974114
4-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(oxan-4-yloxy)quinazolin-7-ol
CID 135430668
6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 24849184
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68883097
N-(3-chloro-4-fluorophenyl)-7-[2-[2-methoxyethyl(methyl)amino]ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 68885905
N-ethoxy-5-(oxan-4-yloxy)-N-piperazin-1-ylquinazolin-4-amine
CID 89407740

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine (CID 126605179) is N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine is Clc1ccc2c(c1Nc1ncnc3cccc(OC4CCOCC4)c13)OCO2.
What is the InChIKey of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is XOGZFDOFONCLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-13-4-5-16-19(27-11-26-16)18(13)24-20-17-14(22-10-23-20)2-1-3-15(17)28-12-6-8-25-9-7-12/h1-5,10,12H,6-9,11H2,(H,22,23,24).
What are the key properties of N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine?
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 399.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 126605179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).