4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium

C20H20N3O5Y- — CID 59176019

IUPAC4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium
SMILESOc1cc2c(Nc3cccc4c3OCO4)ncnc2cc1OCC1CO1.[CH2-]C.[Y]
InChIInChI=1S/C18H15N3O5.C2H5.Y/c22-14-4-11-13(5-16(14)24-7-10-6-23-10)19-8-20-18(11)21-12-2-1-3-15-17(12)26-9-25-15;1-2;/h1-5,8,10,22H,6-7,9H2,(H,19,20,21);1H2,2H3;/q;-1;
InChIKeyRIVVDILRZVLJNV-UHFFFAOYSA-N
MW471.30 g/mol
LogP3.42
Rot. Bonds5

About 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium

4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium (PubChem CID 59176019) has the molecular formula C20H20N3O5Y- and a molecular weight of 471.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium
PubChem CID59176019
Molecular FormulaC20H20N3O5Y-
Molecular Weight471.30 g/mol
Exact Mass471.05
IUPAC Name4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium
SMILESOc1cc2c(Nc3cccc4c3OCO4)ncnc2cc1OCC1CO1.[CH2-]C.[Y]
InChIInChI=1S/C18H15N3O5.C2H5.Y/c22-14-4-11-13(5-16(14)24-7-10-6-23-10)19-8-20-18(11)21-12-2-1-3-15-17(12)26-9-25-15;1-2;/h1-5,8,10,22H,6-7,9H2,(H,19,20,21);1H2,2H3;/q;-1;
InChIKeyRIVVDILRZVLJNV-UHFFFAOYSA-N
XLogP3.42
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium?
The IUPAC name of 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium (CID 59176019) is 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium.
What is the SMILES notation for 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium?
The canonical SMILES for 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium is Oc1cc2c(Nc3cccc4c3OCO4)ncnc2cc1OCC1CO1.[CH2-]C.[Y].
What is the InChIKey of 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium?
The InChIKey is RIVVDILRZVLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5.C2H5.Y/c22-14-4-11-13(5-16(14)24-7-10-6-23-10)19-8-20-18(11)21-12-2-1-3-15-17(12)26-9-25-15;1-2;/h1-5,8,10,22H,6-7,9H2,(H,19,20,21);1H2,2H3;/q;-1;.
What are the key properties of 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium?
4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium has a molecular weight of 471.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-ylamino)-7-(oxiran-2-ylmethoxy)quinazolin-6-ol;ethane;yttrium is sourced from PubChem (CID 59176019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).