methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C22H23ClN2O4 — CID 2221652

About methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2221652) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 2221652
• Molecular Formula: C22H23ClN2O4
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.13
• IUPAC Name: methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCN1C(=O)N[C@H](c2cc(Cl)ccc2OCc2ccccc2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C22H23ClN2O4/c1-4-25-14(2)19(21(26)28-3)20(24-22(25)27)17-12-16(23)10-11-18(17)29-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H,24,27)/t20-/m1/s1
• InChIKey: GGMYEYSRWJWGLR-HXUWFJFHSA-N
• XLogP: 4.45
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2221652) is methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)N[C@H](c2cc(Cl)ccc2OCc2ccccc2)C(C(=O)OC)=C1C.

What is the InChIKey of methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is GGMYEYSRWJWGLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-4-25-14(2)19(21(26)28-3)20(24-22(25)27)17-12-16(23)10-11-18(17)29-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H,24,27)/t20-/m1/s1.

What are the key properties of methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2221652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).