1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine

C22H34N6 — CID 155909741

About 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine

1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine (PubChem CID 155909741) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine.

Molecular Properties

• Compound Name: 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine
• PubChem CID: 155909741
• Molecular Formula: C22H34N6
• Molecular Weight: 382.56 g/mol
• Exact Mass: 382.28
• IUPAC Name: 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine
• SMILES: CCCCN1CCCC2(CCc3c(NCCCn4ccnc4)nc(C)nc32)C1
• InChI: InChI=1S/C22H34N6/c1-3-4-12-27-13-5-8-22(16-27)9-7-19-20(22)25-18(2)26-21(19)24-10-6-14-28-15-11-23-17-28/h11,15,17H,3-10,12-14,16H2,1-2H3,(H,24,25,26)
• InChIKey: YEKCVYZMUAXYPW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine?

The IUPAC name of 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine (CID 155909741) is 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine.

What is the SMILES notation for 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine?

The canonical SMILES for 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine is CCCCN1CCCC2(CCc3c(NCCCn4ccnc4)nc(C)nc32)C1.

What is the InChIKey of 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine?

The InChIKey is YEKCVYZMUAXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-3-4-12-27-13-5-8-22(16-27)9-7-19-20(22)25-18(2)26-21(19)24-10-6-14-28-15-11-23-17-28/h11,15,17H,3-10,12-14,16H2,1-2H3,(H,24,25,26).

What are the key properties of 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine?

1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine has a molecular weight of 382.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-butyl-N-(3-imidazol-1-ylpropyl)-2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-amine is sourced from PubChem (CID 155909741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).