2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate

C26H28N4O4 — CID 146249666

About 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate

2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 146249666) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
• PubChem CID: 146249666
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
• SMILES: COCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2
• InChI: InChI=1S/C26H28N4O4/c1-33-12-13-34-23(31)15-18-7-2-3-10-21(18)29-26(32)24-20-9-5-11-22(20)28-25(30-24)19-8-4-6-17(14-19)16-27/h2-4,6-8,10,14H,5,9,11-13,15-16,27H2,1H3,(H,29,32)
• InChIKey: XSZKMWGYNCHXQD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
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 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

The IUPAC name of 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate (CID 146249666) is 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

The canonical SMILES for 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate is COCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2.

What is the InChIKey of 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

The InChIKey is XSZKMWGYNCHXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-33-12-13-34-23(31)15-18-7-2-3-10-21(18)29-26(32)24-20-9-5-11-22(20)28-25(30-24)19-8-4-6-17(14-19)16-27/h2-4,6-8,10,14H,5,9,11-13,15-16,27H2,1H3,(H,29,32).

What are the key properties of 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 460.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 146249666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).