N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide

C30H20N6O5 — CID 146542595

IUPACN-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(Nc1ccc(Nc2nc(O)nc(Nc3ccc(O)cc3)n2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H20N6O5/c37-20-12-10-19(11-13-20)33-29-34-28(35-30(41)36-29)32-18-8-6-17(7-9-18)31-27(40)16-5-14-23-24(15-16)26(39)22-4-2-1-3-21(22)25(23)38/h1-15,37H,(H,31,40)(H3,32,33,34,35,36,41)
InChIKeyUJAYNZCLUXFMHN-UHFFFAOYSA-N
MW544.53 g/mol
LogP4.80
Rot. Bonds6

About N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide

N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 146542595) has the molecular formula C30H20N6O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID146542595
Molecular FormulaC30H20N6O5
Molecular Weight544.53 g/mol
Exact Mass544.15
IUPAC NameN-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide
SMILESO=C(Nc1ccc(Nc2nc(O)nc(Nc3ccc(O)cc3)n2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H20N6O5/c37-20-12-10-19(11-13-20)33-29-34-28(35-30(41)36-29)32-18-8-6-17(7-9-18)31-27(40)16-5-14-23-24(15-16)26(39)22-4-2-1-3-21(22)25(23)38/h1-15,37H,(H,31,40)(H3,32,33,34,35,36,41)
InChIKeyUJAYNZCLUXFMHN-UHFFFAOYSA-N
XLogP4.80
TPSA166.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
CID 155606415
N-(4-chlorophenyl)-9-oxofluorene-2-carboxamide
CID 42064363
9,10-dioxo-N-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylanthracene-2-carboxamide
CID 102007965
N-(3-methylphenyl)-9-oxofluorene-2-carboxamide
CID 42064187
N-(3-cyanophenyl)-9-oxofluorene-2-carboxamide
CID 42091649
methyl 2-[[2-[4-[(9-oxofluorene-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781819
9-oxo-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]fluorene-2-carboxamide
CID 24620063
N-naphthalen-1-yl-9,10-dioxoanthracene-2-carboxamide
CID 102214638
9-oxo-N-pyridin-2-ylfluorene-2-carboxamide
CID 16613081
1-[4-[(9-oxofluorene-2-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 56507280
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108765885

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide (CID 146542595) is N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide is O=C(Nc1ccc(Nc2nc(O)nc(Nc3ccc(O)cc3)n2)cc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is UJAYNZCLUXFMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O5/c37-20-12-10-19(11-13-20)33-29-34-28(35-30(41)36-29)32-18-8-6-17(7-9-18)31-27(40)16-5-14-23-24(15-16)26(39)22-4-2-1-3-21(22)25(23)38/h1-15,37H,(H,31,40)(H3,32,33,34,35,36,41).
What are the key properties of N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide?
N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 146542595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).