1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C24H30N4O4 — CID 108810220

About 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108810220) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108810220
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COc1ccc2c(c1)OC1(CCN(C(=O)CCCNc3nc(C)cc(C)n3)CC1)CC2=O
• InChI: InChI=1S/C24H30N4O4/c1-16-13-17(2)27-23(26-16)25-10-4-5-22(30)28-11-8-24(9-12-28)15-20(29)19-7-6-18(31-3)14-21(19)32-24/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,25,26,27)
• InChIKey: NNWIJUGRVOGHPP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108810220) is 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)OC1(CCN(C(=O)CCCNc3nc(C)cc(C)n3)CC1)CC2=O.

What is the InChIKey of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is NNWIJUGRVOGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-13-17(2)27-23(26-16)25-10-4-5-22(30)28-11-8-24(9-12-28)15-20(29)19-7-6-18(31-3)14-21(19)32-24/h6-7,13-14H,4-5,8-12,15H2,1-3H3,(H,25,26,27).

What are the key properties of 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?

1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 438.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108810220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).