4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid

C22H19N5O9S3 — CID 143050820

IUPAC4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2cc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc1
InChIInChI=1S/C22H19N5O9S3/c28-37(29,30)17-7-1-14(2-8-17)23-20-13-21(24-15-3-9-18(10-4-15)38(31,32)33)27-22(26-20)25-16-5-11-19(12-6-16)39(34,35)36/h1-13H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,23,24,25,26,27)
InChIKeyCJIMADUCTIJTKY-UHFFFAOYSA-N
MW593.62 g/mol
LogP3.45
Rot. Bonds9

About 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid

4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid (PubChem CID 143050820) has the molecular formula C22H19N5O9S3 and a molecular weight of 593.62 g/mol. Its IUPAC name is 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
PubChem CID143050820
Molecular FormulaC22H19N5O9S3
Molecular Weight593.62 g/mol
Exact Mass593.03
IUPAC Name4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2cc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc1
InChIInChI=1S/C22H19N5O9S3/c28-37(29,30)17-7-1-14(2-8-17)23-20-13-21(24-15-3-9-18(10-4-15)38(31,32)33)27-22(26-20)25-16-5-11-19(12-6-16)39(34,35)36/h1-13H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,23,24,25,26,27)
InChIKeyCJIMADUCTIJTKY-UHFFFAOYSA-N
XLogP3.45
TPSA224.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
CID 91807841
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
4-(pyrazin-2-ylamino)benzenesulfonic acid
CID 71438299
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57111952
4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 88584275
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90979545
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid (CID 143050820) is 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2cc(Nc3ccc(S(=O)(=O)O)cc3)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid?
The InChIKey is CJIMADUCTIJTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O9S3/c28-37(29,30)17-7-1-14(2-8-17)23-20-13-21(24-15-3-9-18(10-4-15)38(31,32)33)27-22(26-20)25-16-5-11-19(12-6-16)39(34,35)36/h1-13H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,23,24,25,26,27).
What are the key properties of 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid?
4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid has a molecular weight of 593.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 143050820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).