2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C12H15FN6O6S2 — CID 59371922

IUPAC2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCC(N)CNc1nc(F)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H15FN6O6S2/c1-6(14)5-15-11-17-10(13)18-12(19-11)16-8-4-7(26(20,21)22)2-3-9(8)27(23,24)25/h2-4,6H,5,14H2,1H3,(H,20,21,22)(H,23,24,25)(H2,15,16,17,18,19)
InChIKeyRZCPEYNFAUKLCF-UHFFFAOYSA-N
MW422.42 g/mol
LogP0.01
Rot. Bonds7

About 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 59371922) has the molecular formula C12H15FN6O6S2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID59371922
Molecular FormulaC12H15FN6O6S2
Molecular Weight422.42 g/mol
Exact Mass422.05
IUPAC Name2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCC(N)CNc1nc(F)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H15FN6O6S2/c1-6(14)5-15-11-17-10(13)18-12(19-11)16-8-4-7(26(20,21)22)2-3-9(8)27(23,24)25/h2-4,6H,5,14H2,1H3,(H,20,21,22)(H,23,24,25)(H2,15,16,17,18,19)
InChIKeyRZCPEYNFAUKLCF-UHFFFAOYSA-N
XLogP0.01
TPSA197.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 59371922) is 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CC(N)CNc1nc(F)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is RZCPEYNFAUKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN6O6S2/c1-6(14)5-15-11-17-10(13)18-12(19-11)16-8-4-7(26(20,21)22)2-3-9(8)27(23,24)25/h2-4,6H,5,14H2,1H3,(H,20,21,22)(H,23,24,25)(H2,15,16,17,18,19).
What are the key properties of 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 422.42 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 59371922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).