5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine

C20H19FN6O3 — CID 51037950

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
SMILESCOCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12
InChIInChI=1S/C20H19FN6O3/c1-28-5-4-23-13-8-12(21)9-14-18(13)19-25-20(22)26-27(19)17(24-14)7-11-2-3-15-16(6-11)30-10-29-15/h2-3,6,8-9,23H,4-5,7,10H2,1H3,(H2,22,26)
InChIKeyZZSRVFKINDKAQT-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.38
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine

5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine (PubChem CID 51037950) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
PubChem CID51037950
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine
SMILESCOCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12
InChIInChI=1S/C20H19FN6O3/c1-28-5-4-23-13-8-12(21)9-14-18(13)19-25-20(22)26-27(19)17(24-14)7-11-2-3-15-16(6-11)30-10-29-15/h2-3,6,8-9,23H,4-5,7,10H2,1H3,(H2,22,26)
InChIKeyZZSRVFKINDKAQT-UHFFFAOYSA-N
XLogP2.38
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine (CID 51037950) is 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine is COCCNc1cc(F)cc2nc(Cc3ccc4c(c3)OCO4)n3nc(N)nc3c12.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
The InChIKey is ZZSRVFKINDKAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-28-5-4-23-13-8-12(21)9-14-18(13)19-25-20(22)26-27(19)17(24-14)7-11-2-3-15-16(6-11)30-10-29-15/h2-3,6,8-9,23H,4-5,7,10H2,1H3,(H2,22,26).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine?
5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine has a molecular weight of 410.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-10-N-(2-methoxyethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,10-diamine is sourced from PubChem (CID 51037950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).