2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol

C25H19Cl4N7O3 — CID 139976647

About 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol

2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol (PubChem CID 139976647) has the molecular formula C25H19Cl4N7O3 and a molecular weight of 607.29 g/mol. Its IUPAC name is 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 139976647
• Molecular Formula: C25H19Cl4N7O3
• Molecular Weight: 607.29 g/mol
• Exact Mass: 605.03
• IUPAC Name: 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
• SMILES: COc1ccccc1Nc1cc(NN=Cc2cc(Cl)cc(Cl)c2O)nc(NN=Cc2cc(Cl)cc(Cl)c2O)n1
• InChI: InChI=1S/C25H19Cl4N7O3/c1-39-20-5-3-2-4-19(20)32-21-10-22(35-30-11-13-6-15(26)8-17(28)23(13)37)34-25(33-21)36-31-12-14-7-16(27)9-18(29)24(14)38/h2-12,37-38H,1H3,(H3,32,33,34,35,36)
• InChIKey: PDTYEZMXVRSUAK-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 136.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.29
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol (CID 139976647) is 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol is COc1ccccc1Nc1cc(NN=Cc2cc(Cl)cc(Cl)c2O)nc(NN=Cc2cc(Cl)cc(Cl)c2O)n1.

What is the InChIKey of 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

The InChIKey is PDTYEZMXVRSUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl4N7O3/c1-39-20-5-3-2-4-19(20)32-21-10-22(35-30-11-13-6-15(26)8-17(28)23(13)37)34-25(33-21)36-31-12-14-7-16(27)9-18(29)24(14)38/h2-12,37-38H,1H3,(H3,32,33,34,35,36).

What are the key properties of 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol?

2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol has a molecular weight of 607.29 g/mol, XLogP of 7.15, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[[[2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]hydrazinyl]-6-(2-methoxyanilino)pyrimidin-4-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 139976647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).