5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H24FN5O2 — CID 169378056

IUPAC5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCOC(OC)c1c(F)cccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H24FN5O2/c1-24-14(25-2)13-11(18)7-6-8-12(13)23-16(20)21-15(19)22-17(23)9-4-3-5-10-17/h6-8,14H,3-5,9-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyMZXKTMAJUNCODJ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.23
Rot. Bonds4

About 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169378056) has the molecular formula C17H24FN5O2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169378056
Molecular FormulaC17H24FN5O2
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Name5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCOC(OC)c1c(F)cccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H24FN5O2/c1-24-14(25-2)13-11(18)7-6-8-12(13)23-16(20)21-15(19)22-17(23)9-4-3-5-10-17/h6-8,14H,3-5,9-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyMZXKTMAJUNCODJ-UHFFFAOYSA-N
XLogP2.23
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169378056) is 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is COC(OC)c1c(F)cccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is MZXKTMAJUNCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O2/c1-24-14(25-2)13-11(18)7-6-8-12(13)23-16(20)21-15(19)22-17(23)9-4-3-5-10-17/h6-8,14H,3-5,9-10H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 349.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethoxymethyl)-3-fluorophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169378056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).