5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine

C19H20N4O5 — CID 11682444

IUPAC5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine
SMILESCOCOCC(Oc1cccc2nc(N)nc(N)c12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O5/c1-24-9-25-8-16(11-5-6-13-15(7-11)27-10-26-13)28-14-4-2-3-12-17(14)18(20)23-19(21)22-12/h2-7,16H,8-10H2,1H3,(H4,20,21,22,23)
InChIKeyMEJZAKRTKPPYSN-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.26
Rot. Bonds7

About 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine

5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine (PubChem CID 11682444) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine
PubChem CID11682444
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine
SMILESCOCOCC(Oc1cccc2nc(N)nc(N)c12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O5/c1-24-9-25-8-16(11-5-6-13-15(7-11)27-10-26-13)28-14-4-2-3-12-17(14)18(20)23-19(21)22-12/h2-7,16H,8-10H2,1H3,(H4,20,21,22,23)
InChIKeyMEJZAKRTKPPYSN-UHFFFAOYSA-N
XLogP2.26
TPSA123.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine (CID 11682444) is 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine is COCOCC(Oc1cccc2nc(N)nc(N)c12)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine?
The InChIKey is MEJZAKRTKPPYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-24-9-25-8-16(11-5-6-13-15(7-11)27-10-26-13)28-14-4-2-3-12-17(14)18(20)23-19(21)22-12/h2-7,16H,8-10H2,1H3,(H4,20,21,22,23).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine?
5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine has a molecular weight of 384.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 11682444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).