(5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C21H22ClN3O6 — CID 42893439

About (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 42893439) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• PubChem CID: 42893439
• Molecular Formula: C21H22ClN3O6
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.12
• IUPAC Name: (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3Cl)noc2C)NC(=O)NC1CC
• InChI: InChI=1S/C21H22ClN3O6/c1-4-14-17(20(27)29-5-2)15(24-21(28)23-14)10-30-19(26)16-11(3)31-25-18(16)12-8-6-7-9-13(12)22/h6-9,14H,4-5,10H2,1-3H3,(H2,23,24,28)
• InChIKey: DGWZLCPHUQIPFC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The IUPAC name of (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 42893439) is (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3Cl)noc2C)NC(=O)NC1CC.

What is the InChIKey of (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The InChIKey is DGWZLCPHUQIPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-4-14-17(20(27)29-5-2)15(24-21(28)23-14)10-30-19(26)16-11(3)31-25-18(16)12-8-6-7-9-13(12)22/h6-9,14H,4-5,10H2,1-3H3,(H2,23,24,28).

What are the key properties of (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

(5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 42893439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).