ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate

C24H27ClN4O4 — CID 21184034

IUPACethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
SMILESCCOC(=O)CCCCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C24H27ClN4O4/c1-2-31-22(30)6-4-3-5-11-26-24-28-19-9-8-17(25)13-18(19)23(29-24)27-14-16-7-10-20-21(12-16)33-15-32-20/h7-10,12-13H,2-6,11,14-15H2,1H3,(H2,26,27,28,29)
InChIKeyBVQXBNPCVKDGAP-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.16
Rot. Bonds11

About ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate

ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate (PubChem CID 21184034) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
PubChem CID21184034
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Nameethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
SMILESCCOC(=O)CCCCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C24H27ClN4O4/c1-2-31-22(30)6-4-3-5-11-26-24-28-19-9-8-17(25)13-18(19)23(29-24)27-14-16-7-10-20-21(12-16)33-15-32-20/h7-10,12-13H,2-6,11,14-15H2,1H3,(H2,26,27,28,29)
InChIKeyBVQXBNPCVKDGAP-UHFFFAOYSA-N
XLogP5.16
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate?
The IUPAC name of ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate (CID 21184034) is ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate is CCOC(=O)CCCCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.
What is the InChIKey of ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate?
The InChIKey is BVQXBNPCVKDGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-2-31-22(30)6-4-3-5-11-26-24-28-19-9-8-17(25)13-18(19)23(29-24)27-14-16-7-10-20-21(12-16)33-15-32-20/h7-10,12-13H,2-6,11,14-15H2,1H3,(H2,26,27,28,29).
What are the key properties of ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate?
ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate has a molecular weight of 470.96 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate is sourced from PubChem (CID 21184034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).