6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione

C19H17ClN4O4 — CID 124944113

About 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione

6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 124944113) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 124944113
• Molecular Formula: C19H17ClN4O4
• Molecular Weight: 400.82 g/mol
• Exact Mass: 400.09
• IUPAC Name: 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
• SMILES: O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1
• InChI: InChI=1S/C19H17ClN4O4/c20-13-5-2-1-4-11(13)8-12-10-21-17(28-12)15-6-3-7-24(15)18(26)14-9-16(25)23-19(27)22-14/h1-2,4-5,9-10,15H,3,6-8H2,(H2,22,23,25,27)/t15-/m0/s1
• InChIKey: BHKFTFHGXRWUBX-HNNXBMFYSA-N
• XLogP: 2.27
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.82
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 124944113) is 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1.

What is the InChIKey of 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?

The InChIKey is BHKFTFHGXRWUBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-13-5-2-1-4-11(13)8-12-10-21-17(28-12)15-6-3-7-24(15)18(26)14-9-16(25)23-19(27)22-14/h1-2,4-5,9-10,15H,3,6-8H2,(H2,22,23,25,27)/t15-/m0/s1.

What are the key properties of 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione?

6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 400.82 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 124944113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).