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

C21H21ClN4O3 — CID 110121166

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

4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (PubChem CID 110121166) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
• PubChem CID: 110121166
• Molecular Formula: C21H21ClN4O3
• Molecular Weight: 412.88 g/mol
• Exact Mass: 412.13
• IUPAC Name: 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
• SMILES: Cc1cc(C(=O)N2CCCCC2c2ncc(Cc3cccc(Cl)c3)o2)nc(=O)[nH]1
• InChI: InChI=1S/C21H21ClN4O3/c1-13-9-17(25-21(28)24-13)20(27)26-8-3-2-7-18(26)19-23-12-16(29-19)11-14-5-4-6-15(22)10-14/h4-6,9-10,12,18H,2-3,7-8,11H2,1H3,(H,24,25,28)
• InChIKey: FZXIEEYYLZNKAU-UHFFFAOYSA-N
• XLogP: 3.68
• 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	412.88
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one (CID 110121166) is 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one.

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

The canonical SMILES for 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is Cc1cc(C(=O)N2CCCCC2c2ncc(Cc3cccc(Cl)c3)o2)nc(=O)[nH]1.

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

The InChIKey is FZXIEEYYLZNKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13-9-17(25-21(28)24-13)20(27)26-8-3-2-7-18(26)19-23-12-16(29-19)11-14-5-4-6-15(22)10-14/h4-6,9-10,12,18H,2-3,7-8,11H2,1H3,(H,24,25,28).

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

4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one has a molecular weight of 412.88 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-6-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 110121166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).