3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane

C30H41N5O5 — CID 154661874

About 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane

3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane (PubChem CID 154661874) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane.

Molecular Properties

• Compound Name: 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane
• PubChem CID: 154661874
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane
• SMILES: CC.CCOc1cc(-c2ccc(OCCN3CCCC3)c(CC(C)C(=O)O)c2)ccc1-c1nc(N)c(N)c(=O)[nH]1
• InChI: InChI=1S/C28H35N5O5.C2H6/c1-3-37-23-16-19(6-8-21(23)26-31-25(30)24(29)27(34)32-26)18-7-9-22(20(15-18)14-17(2)28(35)36)38-13-12-33-10-4-5-11-33;1-2/h6-9,15-17H,3-5,10-14,29H2,1-2H3,(H,35,36)(H3,30,31,32,34);1-2H3
• InChIKey: FKXQXCVZOOKPLT-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 156.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane?

The IUPAC name of 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane (CID 154661874) is 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane.

What is the SMILES notation for 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane?

The canonical SMILES for 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane is CC.CCOc1cc(-c2ccc(OCCN3CCCC3)c(CC(C)C(=O)O)c2)ccc1-c1nc(N)c(N)c(=O)[nH]1.

What is the InChIKey of 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane?

The InChIKey is FKXQXCVZOOKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5.C2H6/c1-3-37-23-16-19(6-8-21(23)26-31-25(30)24(29)27(34)32-26)18-7-9-22(20(15-18)14-17(2)28(35)36)38-13-12-33-10-4-5-11-33;1-2/h6-9,15-17H,3-5,10-14,29H2,1-2H3,(H,35,36)(H3,30,31,32,34);1-2H3.

What are the key properties of 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane?

3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane has a molecular weight of 551.69 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)-3-ethoxyphenyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropanoic acid;ethane is sourced from PubChem (CID 154661874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).