4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol

C28H29N7O2 — CID 139976192

IUPAC4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
SMILESCc1cc(C=NNc2cc(Nc3ccccc3)nc(NN=Cc3cc(C)c(O)c(C)c3)n2)cc(C)c1O
InChIInChI=1S/C28H29N7O2/c1-17-10-21(11-18(2)26(17)36)15-29-34-25-14-24(31-23-8-6-5-7-9-23)32-28(33-25)35-30-16-22-12-19(3)27(37)20(4)13-22/h5-16,36-37H,1-4H3,(H3,31,32,33,34,35)
InChIKeyIPZFACHWMCGFHZ-UHFFFAOYSA-N
MW495.59 g/mol
LogP5.76
Rot. Bonds8

About 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol

4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol (PubChem CID 139976192) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
PubChem CID139976192
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
SMILESCc1cc(C=NNc2cc(Nc3ccccc3)nc(NN=Cc3cc(C)c(O)c(C)c3)n2)cc(C)c1O
InChIInChI=1S/C28H29N7O2/c1-17-10-21(11-18(2)26(17)36)15-29-34-25-14-24(31-23-8-6-5-7-9-23)32-28(33-25)35-30-16-22-12-19(3)27(37)20(4)13-22/h5-16,36-37H,1-4H3,(H3,31,32,33,34,35)
InChIKeyIPZFACHWMCGFHZ-UHFFFAOYSA-N
XLogP5.76
TPSA127.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976159
3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
2-[[[6-anilino-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-4-tert-butylphenol
CID 139976285
6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
CID 139976380
2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976959
4-[(E)-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135722691
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976596
4-anilino-2,6-dimethylphenol
CID 25129480

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol (CID 139976192) is 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol is Cc1cc(C=NNc2cc(Nc3ccccc3)nc(NN=Cc3cc(C)c(O)c(C)c3)n2)cc(C)c1O.
What is the InChIKey of 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
The InChIKey is IPZFACHWMCGFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-17-10-21(11-18(2)26(17)36)15-29-34-25-14-24(31-23-8-6-5-7-9-23)32-28(33-25)35-30-16-22-12-19(3)27(37)20(4)13-22/h5-16,36-37H,1-4H3,(H3,31,32,33,34,35).
What are the key properties of 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol has a molecular weight of 495.59 g/mol, XLogP of 5.76, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 139976192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).