2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine

C23H30N4O — CID 158570682

About 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine

2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 158570682) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 158570682
• Molecular Formula: C23H30N4O
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.24
• IUPAC Name: 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine
• SMILES: CCCCOc1nc(N)c2c(n1)C(Cc1ccc3c(c1)CN(CC)CC3)=CC2
• InChI: InChI=1S/C23H30N4O/c1-3-5-12-28-23-25-21-18(8-9-20(21)22(24)26-23)13-16-6-7-17-10-11-27(4-2)15-19(17)14-16/h6-8,14H,3-5,9-13,15H2,1-2H3,(H2,24,25,26)
• InChIKey: WCDZJYLTDCAMNL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine (CID 158570682) is 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine is CCCCOc1nc(N)c2c(n1)C(Cc1ccc3c(c1)CN(CC)CC3)=CC2.

What is the InChIKey of 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is WCDZJYLTDCAMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-5-12-28-23-25-21-18(8-9-20(21)22(24)26-23)13-16-6-7-17-10-11-27(4-2)15-19(17)14-16/h6-8,14H,3-5,9-13,15H2,1-2H3,(H2,24,25,26).

What are the key properties of 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine?

2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 378.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 158570682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).