2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

C21H26ClN5O — CID 72842368

About 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72842368) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• PubChem CID: 72842368
• Molecular Formula: C21H26ClN5O
• Molecular Weight: 399.93 g/mol
• Exact Mass: 399.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• SMILES: CN(C)c1cc(N2CCC3(CC2)CC(=O)N(Cc2ccc(Cl)cc2)C3)ncn1
• InChI: InChI=1S/C21H26ClN5O/c1-25(2)18-11-19(24-15-23-18)26-9-7-21(8-10-26)12-20(28)27(14-21)13-16-3-5-17(22)6-4-16/h3-6,11,15H,7-10,12-14H2,1-2H3
• InChIKey: UGXDGYXQJIYRLK-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.93
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one (CID 72842368) is 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one is CN(C)c1cc(N2CCC3(CC2)CC(=O)N(Cc2ccc(Cl)cc2)C3)ncn1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?

The InChIKey is UGXDGYXQJIYRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-25(2)18-11-19(24-15-23-18)26-9-7-21(8-10-26)12-20(28)27(14-21)13-16-3-5-17(22)6-4-16/h3-6,11,15H,7-10,12-14H2,1-2H3.

What are the key properties of 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?

2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 399.93 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-8-[6-(dimethylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72842368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).