6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C25H23Cl2N3O2 — CID 108774781

About 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108774781) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108774781
• Molecular Formula: C25H23Cl2N3O2
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.12
• IUPAC Name: 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: Cc1ccc(-c2cc(N3CCC4(CC3)CC(=O)c3cc(Cl)cc(Cl)c3O4)nc(C)n2)cc1
• InChI: InChI=1S/C25H23Cl2N3O2/c1-15-3-5-17(6-4-15)21-13-23(29-16(2)28-21)30-9-7-25(8-10-30)14-22(31)19-11-18(26)12-20(27)24(19)32-25/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: BFXRHOAKGBVUFF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108774781) is 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc(-c2cc(N3CCC4(CC3)CC(=O)c3cc(Cl)cc(Cl)c3O4)nc(C)n2)cc1.

What is the InChIKey of 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is BFXRHOAKGBVUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c1-15-3-5-17(6-4-15)21-13-23(29-16(2)28-21)30-9-7-25(8-10-30)14-22(31)19-11-18(26)12-20(27)24(19)32-25/h3-6,11-13H,7-10,14H2,1-2H3.

What are the key properties of 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?

6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 468.38 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-1'-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108774781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).