4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid

C21H18FN5O7S2 — CID 15869336

IUPAC4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCN(Cc1ccccc1)c1nc(F)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)n1
InChIInChI=1S/C21H18FN5O7S2/c1-27(11-12-5-3-2-4-6-12)21-25-19(22)24-20(26-21)23-16-9-14(35(29,30)31)7-13-8-15(36(32,33)34)10-17(28)18(13)16/h2-10,28H,11H2,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)
InChIKeyRDTZQNMWCLWRHL-UHFFFAOYSA-N
MW535.54 g/mol
LogP2.74
Rot. Bonds7

About 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 15869336) has the molecular formula C21H18FN5O7S2 and a molecular weight of 535.54 g/mol. Its IUPAC name is 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID15869336
Molecular FormulaC21H18FN5O7S2
Molecular Weight535.54 g/mol
Exact Mass535.06
IUPAC Name4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCN(Cc1ccccc1)c1nc(F)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)n1
InChIInChI=1S/C21H18FN5O7S2/c1-27(11-12-5-3-2-4-6-12)21-25-19(22)24-20(26-21)23-16-9-14(35(29,30)31)7-13-8-15(36(32,33)34)10-17(28)18(13)16/h2-10,28H,11H2,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)
InChIKeyRDTZQNMWCLWRHL-UHFFFAOYSA-N
XLogP2.74
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 52.74
H-Bond Donors ≤ 54
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 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 15869336) is 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid is CN(Cc1ccccc1)c1nc(F)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)n1.
What is the InChIKey of 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is RDTZQNMWCLWRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O7S2/c1-27(11-12-5-3-2-4-6-12)21-25-19(22)24-20(26-21)23-16-9-14(35(29,30)31)7-13-8-15(36(32,33)34)10-17(28)18(13)16/h2-10,28H,11H2,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26).
What are the key properties of 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid?
4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 535.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[benzyl(methyl)amino]-6-fluoro-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 15869336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).