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

C29H31N7O3 — CID 139976159

IUPAC4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
SMILESCOc1ccccc1Nc1cc(NN=Cc2cc(C)c(O)c(C)c2)nc(NN=Cc2cc(C)c(O)c(C)c2)n1
InChIInChI=1S/C29H31N7O3/c1-17-10-21(11-18(2)27(17)37)15-30-35-26-14-25(32-23-8-6-7-9-24(23)39-5)33-29(34-26)36-31-16-22-12-19(3)28(38)20(4)13-22/h6-16,37-38H,1-5H3,(H3,32,33,34,35,36)
InChIKeyJNILHLNWFNJDQZ-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.77
Rot. Bonds9

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

4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol (PubChem CID 139976159) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
PubChem CID139976159
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
SMILESCOc1ccccc1Nc1cc(NN=Cc2cc(C)c(O)c(C)c2)nc(NN=Cc2cc(C)c(O)c(C)c2)n1
InChIInChI=1S/C29H31N7O3/c1-17-10-21(11-18(2)27(17)37)15-30-35-26-14-25(32-23-8-6-7-9-24(23)39-5)33-29(34-26)36-31-16-22-12-19(3)28(38)20(4)13-22/h6-16,37-38H,1-5H3,(H3,32,33,34,35,36)
InChIKeyJNILHLNWFNJDQZ-UHFFFAOYSA-N
XLogP5.77
TPSA136.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

6-N-(2-methoxyphenyl)-2-N,4-N-bis[(4-methylphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976033
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976692
4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976192
2-[[[2-[2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-5-methoxyphenol
CID 139976686
2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976647
2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976572
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(3-nitrophenyl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976518
5-[[[2-[2-[(5-carboxyfuran-2-yl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]furan-2-carboxylic acid
CID 139976503
6-N-(2-methoxyphenyl)-2-N,4-N-bis[(1-methylimidazol-2-yl)methylideneamino]pyrimidine-2,4,6-triamine
CID 139976179
2-N,4-N-bis[[4-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976010
2-N,4-N-bis[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976356
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol (CID 139976159) is 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol is COc1ccccc1Nc1cc(NN=Cc2cc(C)c(O)c(C)c2)nc(NN=Cc2cc(C)c(O)c(C)c2)n1.
What is the InChIKey of 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
The InChIKey is JNILHLNWFNJDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-17-10-21(11-18(2)27(17)37)15-30-35-26-14-25(32-23-8-6-7-9-24(23)39-5)33-29(34-26)36-31-16-22-12-19(3)28(38)20(4)13-22/h6-16,37-38H,1-5H3,(H3,32,33,34,35,36).
What are the key properties of 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol?
4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol has a molecular weight of 525.61 g/mol, XLogP of 5.77, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 139976159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).