4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

C18H23N5 — CID 157031982

About 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (PubChem CID 157031982) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
• PubChem CID: 157031982
• Molecular Formula: C18H23N5
• Molecular Weight: 309.42 g/mol
• Exact Mass: 309.20
• IUPAC Name: 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
• SMILES: CN1C#CC(c2nc3c(c(N4CCCCCC4)n2)CCC3)N=C1
• InChI: InChI=1S/C18H23N5/c1-22-12-9-16(19-13-22)17-20-15-8-6-7-14(15)18(21-17)23-10-4-2-3-5-11-23/h13,16H,2-8,10-11H2,1H3
• InChIKey: OPKDLXVOBNFUBQ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 44.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.42
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?

The IUPAC name of 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine (CID 157031982) is 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine.

What is the SMILES notation for 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?

The canonical SMILES for 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is CN1C#CC(c2nc3c(c(N4CCCCCC4)n2)CCC3)N=C1.

What is the InChIKey of 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?

The InChIKey is OPKDLXVOBNFUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-22-12-9-16(19-13-22)17-20-15-8-6-7-14(15)18(21-17)23-10-4-2-3-5-11-23/h13,16H,2-8,10-11H2,1H3.

What are the key properties of 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine?

4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine has a molecular weight of 309.42 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-2-(1-methyl-5,6-didehydro-4H-pyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 157031982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).