ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H22Cl2N2O4 — CID 93158350

About ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158350) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93158350
• Molecular Formula: C22H22Cl2N2O4
• Molecular Weight: 449.33 g/mol
• Exact Mass: 448.10
• IUPAC Name: ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COc2ccccc2Cl)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C22H22Cl2N2O4/c1-3-26-17(13-30-18-11-6-5-10-16(18)24)19(21(27)29-4-2)20(25-22(26)28)14-8-7-9-15(23)12-14/h5-12,20H,3-4,13H2,1-2H3,(H,25,28)/t20-/m0/s1
• InChIKey: GYKQIIZNJYVYLO-FQEVSTJZSA-N
• XLogP: 4.98
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.33
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158350) is ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccccc2Cl)N(CC)C(=O)N[C@H]1c1cccc(Cl)c1.

What is the InChIKey of ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is GYKQIIZNJYVYLO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-3-26-17(13-30-18-11-6-5-10-16(18)24)19(21(27)29-4-2)20(25-22(26)28)14-8-7-9-15(23)12-14/h5-12,20H,3-4,13H2,1-2H3,(H,25,28)/t20-/m0/s1.

What are the key properties of ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.33 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).