1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine

C38H36ClFN6O4S — CID 91546727

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine

1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine (PubChem CID 91546727) has the molecular formula C38H36ClFN6O4S and a molecular weight of 727.26 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine
• PubChem CID: 91546727
• Molecular Formula: C38H36ClFN6O4S
• Molecular Weight: 727.26 g/mol
• Exact Mass: 726.22
• IUPAC Name: 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine
• SMILES: COc1cccc(-c2cc(N(CCc3cccs3)N(CCc3c(F)cccc3Cl)c3cc(-c4cccc(OC)c4)nc(OC)n3)nc(OC)n2)c1
• InChI: InChI=1S/C38H36ClFN6O4S/c1-47-27-11-5-9-25(21-27)33-23-35(43-37(41-33)49-3)45(18-16-29-13-8-20-51-29)46(19-17-30-31(39)14-7-15-32(30)40)36-24-34(42-38(44-36)50-4)26-10-6-12-28(22-26)48-2/h5-15,20-24H,16-19H2,1-4H3
• InChIKey: LGZFFJWMRBOCFB-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 94.96 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.26
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine?

The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine (CID 91546727) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine.

What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine?

The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine is COc1cccc(-c2cc(N(CCc3cccs3)N(CCc3c(F)cccc3Cl)c3cc(-c4cccc(OC)c4)nc(OC)n3)nc(OC)n2)c1.

What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine?

The InChIKey is LGZFFJWMRBOCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClFN6O4S/c1-47-27-11-5-9-25(21-27)33-23-35(43-37(41-33)49-3)45(18-16-29-13-8-20-51-29)46(19-17-30-31(39)14-7-15-32(30)40)36-24-34(42-38(44-36)50-4)26-10-6-12-28(22-26)48-2/h5-15,20-24H,16-19H2,1-4H3.

What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine?

1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine has a molecular weight of 727.26 g/mol, XLogP of 8.20, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2-bis[2-methoxy-6-(3-methoxyphenyl)pyrimidin-4-yl]-2-(2-thiophen-2-ylethyl)hydrazine is sourced from PubChem (CID 91546727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).