4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline

C24H25Cl2N7O2S — CID 164565703

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline (PubChem CID 164565703) has the molecular formula C24H25Cl2N7O2S and a molecular weight of 546.48 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline
• PubChem CID: 164565703
• Molecular Formula: C24H25Cl2N7O2S
• Molecular Weight: 546.48 g/mol
• Exact Mass: 545.12
• IUPAC Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline
• SMILES: [H]/N=C(/c1cnc(N2CC3(CCN(S(C)=O)C3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C24H25Cl2N7O2S/c1-36(34)33-5-4-24(14-33)12-32(13-24)23-30-7-15(8-31-23)22(28)17-6-16(2-3-21(17)27)35-11-18-19(25)9-29-10-20(18)26/h2-3,6-10,28H,4-5,11-14,27H2,1H3/b28-22-
• InChIKey: VAEFLCHEZLLJIM-SLMZUGIISA-N
• XLogP: 3.56
• TPSA: 121.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	3.56
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-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline?

The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline (CID 164565703) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline.

What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline?

The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline is [H]/N=C(/c1cnc(N2CC3(CCN(S(C)=O)C3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline?

The InChIKey is VAEFLCHEZLLJIM-SLMZUGIISA-N. The full InChI is InChI=1S/C24H25Cl2N7O2S/c1-36(34)33-5-4-24(14-33)12-32(13-24)23-30-7-15(8-31-23)22(28)17-6-16(2-3-21(17)27)35-11-18-19(25)9-29-10-20(18)26/h2-3,6-10,28H,4-5,11-14,27H2,1H3/b28-22-.

What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline?

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline has a molecular weight of 546.48 g/mol, XLogP of 3.56, 7 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-(7-methylsulfinyl-2,7-diazaspiro[3.4]octan-2-yl)pyrimidine-5-carboximidoyl]aniline is sourced from PubChem (CID 164565703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).