3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid

C27H34N6O5 — CID 154661846

About 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid

3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (PubChem CID 154661846) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
• PubChem CID: 154661846
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
• SMILES: CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc(NN)c(N)c(=O)[nH]1
• InChI: InChI=1S/C27H34N6O5/c1-2-37-22-16-18(7-8-19(22)25-30-26(32-29)24(28)27(36)31-25)20-15-17(6-10-23(34)35)5-9-21(20)38-14-13-33-11-3-4-12-33/h5,7-9,15-16H,2-4,6,10-14,28-29H2,1H3,(H,34,35)(H2,30,31,32,36)
• InChIKey: MIHGKQGFINDBAG-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 168.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (CID 154661846) is 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc(NN)c(N)c(=O)[nH]1.

What is the InChIKey of 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?

The InChIKey is MIHGKQGFINDBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-2-37-22-16-18(7-8-19(22)25-30-26(32-29)24(28)27(36)31-25)20-15-17(6-10-23(34)35)5-9-21(20)38-14-13-33-11-3-4-12-33/h5,7-9,15-16H,2-4,6,10-14,28-29H2,1H3,(H,34,35)(H2,30,31,32,36).

What are the key properties of 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?

3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid has a molecular weight of 522.61 g/mol, XLogP of 2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(5-amino-4-hydrazinyl-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 154661846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).