2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

C21H20N4O2 — CID 1394169

IUPAC2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCCOc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIInChI=1S/C21H20N4O2/c1-2-26-16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-13H,2,14H2,1H3,(H2,22,23,24,25)
InChIKeyXRMXYBCOYBUKRH-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.98
Rot. Bonds7

About 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine

2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 1394169) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID1394169
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
SMILESCCOc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIInChI=1S/C21H20N4O2/c1-2-26-16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-13H,2,14H2,1H3,(H2,22,23,24,25)
InChIKeyXRMXYBCOYBUKRH-UHFFFAOYSA-N
XLogP4.98
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'melamine_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine (CID 1394169) is 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is CCOc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is XRMXYBCOYBUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-26-16-11-9-15(10-12-16)23-21-24-19-8-4-3-7-18(19)20(25-21)22-14-17-6-5-13-27-17/h3-13H,2,14H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine?
2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 360.42 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethoxyphenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 1394169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).