2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C21H24FN3O4 — CID 135808538

IUPAC2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(CCOc1ccc(F)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C21H24FN3O4/c1-4-25(9-10-29-15-7-5-14(22)6-8-15)13-20-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24-20/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,24,26)
InChIKeyJGFZFYWHTNHYLM-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.98
Rot. Bonds9

About 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135808538) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135808538
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCN(CCOc1ccc(F)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C21H24FN3O4/c1-4-25(9-10-29-15-7-5-14(22)6-8-15)13-20-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24-20/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,24,26)
InChIKeyJGFZFYWHTNHYLM-UHFFFAOYSA-N
XLogP2.98
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135808538) is 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCN(CCOc1ccc(F)cc1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is JGFZFYWHTNHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-4-25(9-10-29-15-7-5-14(22)6-8-15)13-20-23-17-12-19(28-3)18(27-2)11-16(17)21(26)24-20/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 401.44 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[2-(4-fluorophenoxy)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135808538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).