4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

C21H21FN4O3 — CID 110119966

About 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one

4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 110119966) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
• PubChem CID: 110119966
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
• SMILES: Cc1cc(C(=O)N2CCCC(c3ncc(Cc4cccc(F)c4)o3)C2)nc(=O)[nH]1
• InChI: InChI=1S/C21H21FN4O3/c1-13-8-18(25-21(28)24-13)20(27)26-7-3-5-15(12-26)19-23-11-17(29-19)10-14-4-2-6-16(22)9-14/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3,(H,24,25,28)
• InChIKey: JESUBNPZMBKJHD-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

The IUPAC name of 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 110119966) is 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

What is the SMILES notation for 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

The canonical SMILES for 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2CCCC(c3ncc(Cc4cccc(F)c4)o3)C2)nc(=O)[nH]1.

What is the InChIKey of 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

The InChIKey is JESUBNPZMBKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-13-8-18(25-21(28)24-13)20(27)26-7-3-5-15(12-26)19-23-11-17(29-19)10-14-4-2-6-16(22)9-14/h2,4,6,8-9,11,15H,3,5,7,10,12H2,1H3,(H,24,25,28).

What are the key properties of 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one?

4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 396.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 110119966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).