ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

C21H26ClN3O4 — CID 93139291

About ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139291) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93139291
• Molecular Formula: C21H26ClN3O4
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.16
• IUPAC Name: ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCOCC1
• InChI: InChI=1S/C21H26ClN3O4/c1-3-9-25-17(14-24-10-12-28-13-11-24)18(20(26)29-4-2)19(23-21(25)27)15-5-7-16(22)8-6-15/h3,5-8,19H,1,4,9-14H2,2H3,(H,23,27)/t19-/m1/s1
• InChIKey: DMNQNEBREYHWGY-LJQANCHMSA-N
• XLogP: 2.74
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate (CID 93139291) is ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCOCC1.

What is the InChIKey of ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is DMNQNEBREYHWGY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-3-9-25-17(14-24-10-12-28-13-11-24)18(20(26)29-4-2)19(23-21(25)27)15-5-7-16(22)8-6-15/h3,5-8,19H,1,4,9-14H2,2H3,(H,23,27)/t19-/m1/s1.

What are the key properties of ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(4-chlorophenyl)-4-(morpholin-4-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).