4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline

C24H24Cl2N6O2S — CID 164566104

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline (PubChem CID 164566104) has the molecular formula C24H24Cl2N6O2S and a molecular weight of 531.47 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline
• PubChem CID: 164566104
• Molecular Formula: C24H24Cl2N6O2S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 530.11
• IUPAC Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline
• SMILES: [H]/N=C(/c1cnc(N2CC3(CCCS(=O)C3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C24H24Cl2N6O2S/c25-19-9-29-10-20(26)18(19)11-34-16-2-3-21(27)17(6-16)22(28)15-7-30-23(31-8-15)32-12-24(13-32)4-1-5-35(33)14-24/h2-3,6-10,28H,1,4-5,11-14,27H2/b28-22-
• InChIKey: LVNLLAAISRHAQG-SLMZUGIISA-N
• XLogP: 4.10
• TPSA: 118.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline?

The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline (CID 164566104) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline.

What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline?

The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline is [H]/N=C(/c1cnc(N2CC3(CCCS(=O)C3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline?

The InChIKey is LVNLLAAISRHAQG-SLMZUGIISA-N. The full InChI is InChI=1S/C24H24Cl2N6O2S/c25-19-9-29-10-20(26)18(19)11-34-16-2-3-21(27)17(6-16)22(28)15-7-30-23(31-8-15)32-12-24(13-32)4-1-5-35(33)14-24/h2-3,6-10,28H,1,4-5,11-14,27H2/b28-22-.

What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline?

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline has a molecular weight of 531.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(6-oxo-6λ4-thia-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline is sourced from PubChem (CID 164566104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).