3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate

C29H33N5O6 — CID 167401022

About 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate

3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 167401022) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate
• PubChem CID: 167401022
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate
• SMILES: COc1ccc(-c2ccnc(/C=C(\N)C(=O)Nc3ccc(C(=O)OCCCN4CCOCC4)cc3)n2)cc1OC
• InChI: InChI=1S/C29H33N5O6/c1-37-25-9-6-21(18-26(25)38-2)24-10-11-31-27(33-24)19-23(30)28(35)32-22-7-4-20(5-8-22)29(36)40-15-3-12-34-13-16-39-17-14-34/h4-11,18-19H,3,12-17,30H2,1-2H3,(H,32,35)/b23-19-
• InChIKey: AXGFVYDGOZNJDR-NMWGTECJSA-N
• XLogP: 2.98
• TPSA: 138.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?

The IUPAC name of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate (CID 167401022) is 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate is COc1ccc(-c2ccnc(/C=C(\N)C(=O)Nc3ccc(C(=O)OCCCN4CCOCC4)cc3)n2)cc1OC.

What is the InChIKey of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?

The InChIKey is AXGFVYDGOZNJDR-NMWGTECJSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-37-25-9-6-21(18-26(25)38-2)24-10-11-31-27(33-24)19-23(30)28(35)32-22-7-4-20(5-8-22)29(36)40-15-3-12-34-13-16-39-17-14-34/h4-11,18-19H,3,12-17,30H2,1-2H3,(H,32,35)/b23-19-.

What are the key properties of 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate?

3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 547.61 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl 4-[[(Z)-2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 167401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).