2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid

C26H42N6O3 — CID 153342771

About 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid

2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid (PubChem CID 153342771) has the molecular formula C26H42N6O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
• PubChem CID: 153342771
• Molecular Formula: C26H42N6O3
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.33
• IUPAC Name: 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
• SMILES: CCc1ccc(CCCCN(CCOC)CCC(NC2N=CC(C3CC3)=CN2)C(=O)O)nc1NC
• InChI: InChI=1S/C26H42N6O3/c1-4-19-10-11-22(30-24(19)27-2)7-5-6-13-32(15-16-35-3)14-12-23(25(33)34)31-26-28-17-21(18-29-26)20-8-9-20/h10-11,17-18,20,23,26,28,31H,4-9,12-16H2,1-3H3,(H,27,30)(H,33,34)
• InChIKey: SICWZISCZYUZAP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 111.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?

The IUPAC name of 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid (CID 153342771) is 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid.

What is the SMILES notation for 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?

The canonical SMILES for 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid is CCc1ccc(CCCCN(CCOC)CCC(NC2N=CC(C3CC3)=CN2)C(=O)O)nc1NC.

What is the InChIKey of 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?

The InChIKey is SICWZISCZYUZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O3/c1-4-19-10-11-22(30-24(19)27-2)7-5-6-13-32(15-16-35-3)14-12-23(25(33)34)31-26-28-17-21(18-29-26)20-8-9-20/h10-11,17-18,20,23,26,28,31H,4-9,12-16H2,1-3H3,(H,27,30)(H,33,34).

What are the key properties of 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?

2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid has a molecular weight of 486.66 g/mol, XLogP of 2.64, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid is sourced from PubChem (CID 153342771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).