5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

C46H40N10O6S2 — CID 88595553

IUPAC5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
SMILESO=S(=O)(O)C1(S(=O)(=O)O)CC(Nc2cc(Nc3ccccc3)nc(Nc3ccccc3)n2)=CC=C1C=Cc1ccc(Nc2cc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C46H40N10O6S2/c57-63(58,59)46(64(60,61)62)31-39(50-43-30-41(48-35-15-7-2-8-16-35)54-45(56-43)52-37-19-11-4-12-20-37)28-25-33(46)24-21-32-22-26-38(27-23-32)49-42-29-40(47-34-13-5-1-6-14-34)53-44(55-42)51-36-17-9-3-10-18-36/h1-30H,31H2,(H,57,58,59)(H,60,61,62)(H3,47,49,51,53,55)(H3,48,50,52,54,56)
InChIKeyURYOVOFJGWCUMC-UHFFFAOYSA-N
MW893.02 g/mol
LogP9.80
Rot. Bonds16

About 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (PubChem CID 88595553) has the molecular formula C46H40N10O6S2 and a molecular weight of 893.02 g/mol. Its IUPAC name is 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.

Molecular Properties

Compound Name5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
PubChem CID88595553
Molecular FormulaC46H40N10O6S2
Molecular Weight893.02 g/mol
Exact Mass892.26
IUPAC Name5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
SMILESO=S(=O)(O)C1(S(=O)(=O)O)CC(Nc2cc(Nc3ccccc3)nc(Nc3ccccc3)n2)=CC=C1C=Cc1ccc(Nc2cc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C46H40N10O6S2/c57-63(58,59)46(64(60,61)62)31-39(50-43-30-41(48-35-15-7-2-8-16-35)54-45(56-43)52-37-19-11-4-12-20-37)28-25-33(46)24-21-32-22-26-38(27-23-32)49-42-29-40(47-34-13-5-1-6-14-34)53-44(55-42)51-36-17-9-3-10-18-36/h1-30H,31H2,(H,57,58,59)(H,60,61,62)(H3,47,49,51,53,55)(H3,48,50,52,54,56)
InChIKeyURYOVOFJGWCUMC-UHFFFAOYSA-N
XLogP9.80
TPSA232.48 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 59.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid with MolForge

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Related Compounds

bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
CID 173344170
4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
CID 143050820
5,5-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohexa-1,3-diene-1-sulfonic acid
CID 142902806
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
4-[[4-[4-[(E)-2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]methyl]benzoic acid
CID 157135060
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 58308976
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
2-[[4-anilino-6-[4-[2-[4-[[4-anilino-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]-methylamino]ethanol
CID 66838275
2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
CID 21305828
CID 87917809
CID 87917809

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The IUPAC name of 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (CID 88595553) is 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.
What is the SMILES notation for 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The canonical SMILES for 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is O=S(=O)(O)C1(S(=O)(=O)O)CC(Nc2cc(Nc3ccccc3)nc(Nc3ccccc3)n2)=CC=C1C=Cc1ccc(Nc2cc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The InChIKey is URYOVOFJGWCUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N10O6S2/c57-63(58,59)46(64(60,61)62)31-39(50-43-30-41(48-35-15-7-2-8-16-35)54-45(56-43)52-37-19-11-4-12-20-37)28-25-33(46)24-21-32-22-26-38(27-23-32)49-42-29-40(47-34-13-5-1-6-14-34)53-44(55-42)51-36-17-9-3-10-18-36/h1-30H,31H2,(H,57,58,59)(H,60,61,62)(H3,47,49,51,53,55)(H3,48,50,52,54,56).
What are the key properties of 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid has a molecular weight of 893.02 g/mol, XLogP of 9.80, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dianilinopyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dianilinopyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is sourced from PubChem (CID 88595553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).