1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C21H21ClN4O4 — CID 110119562

About 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 110119562) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
• PubChem CID: 110119562
• Molecular Formula: C21H21ClN4O4
• Molecular Weight: 428.88 g/mol
• Exact Mass: 428.13
• IUPAC Name: 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
• SMILES: O=C(Cn1ccc(=O)[nH]c1=O)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1
• InChI: InChI=1S/C21H21ClN4O4/c22-16-5-1-3-14(9-16)10-17-11-23-20(30-17)15-4-2-7-25(12-15)19(28)13-26-8-6-18(27)24-21(26)29/h1,3,5-6,8-9,11,15H,2,4,7,10,12-13H2,(H,24,27,29)
• InChIKey: GVGKKRZBZZELJS-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 101.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.88
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 110119562) is 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is O=C(Cn1ccc(=O)[nH]c1=O)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1.

What is the InChIKey of 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

The InChIKey is GVGKKRZBZZELJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c22-16-5-1-3-14(9-16)10-17-11-23-20(30-17)15-4-2-7-25(12-15)19(28)13-26-8-6-18(27)24-21(26)29/h1,3,5-6,8-9,11,15H,2,4,7,10,12-13H2,(H,24,27,29).

What are the key properties of 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?

1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 428.88 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 110119562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).