ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate

C22H27N5O4 — CID 95799941

About ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 95799941) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate
• PubChem CID: 95799941
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)N1CCC[C@H](c2nc(N3CCOCC3)ncc2-c2cccnc2)C1
• InChI: InChI=1S/C22H27N5O4/c1-2-31-21(29)20(28)27-8-4-6-17(15-27)19-18(16-5-3-7-23-13-16)14-24-22(25-19)26-9-11-30-12-10-26/h3,5,7,13-14,17H,2,4,6,8-12,15H2,1H3/t17-/m0/s1
• InChIKey: ZCYHXPGRZVZQRG-KRWDZBQOSA-N
• XLogP: 1.64
• TPSA: 97.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate (CID 95799941) is ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC[C@H](c2nc(N3CCOCC3)ncc2-c2cccnc2)C1.

What is the InChIKey of ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate?

The InChIKey is ZCYHXPGRZVZQRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-2-31-21(29)20(28)27-8-4-6-17(15-27)19-18(16-5-3-7-23-13-16)14-24-22(25-19)26-9-11-30-12-10-26/h3,5,7,13-14,17H,2,4,6,8-12,15H2,1H3/t17-/m0/s1.

What are the key properties of ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate?

ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 425.49 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 95799941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).