N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide

C21H17ClN4O3 — CID 50826993

About N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide (PubChem CID 50826993) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
• PubChem CID: 50826993
• Molecular Formula: C21H17ClN4O3
• Molecular Weight: 408.85 g/mol
• Exact Mass: 408.10
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
• SMILES: O=C(CCn1cnc2c(-c3ccccc3)noc2c1=O)NCc1ccccc1Cl
• InChI: InChI=1S/C21H17ClN4O3/c22-16-9-5-4-8-15(16)12-23-17(27)10-11-26-13-24-19-18(14-6-2-1-3-7-14)25-29-20(19)21(26)28/h1-9,13H,10-12H2,(H,23,27)
• InChIKey: KNXNZISILGLXBM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.85
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide (CID 50826993) is N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide is O=C(CCn1cnc2c(-c3ccccc3)noc2c1=O)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide?

The InChIKey is KNXNZISILGLXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-16-9-5-4-8-15(16)12-23-17(27)10-11-26-13-24-19-18(14-6-2-1-3-7-14)25-29-20(19)21(26)28/h1-9,13H,10-12H2,(H,23,27).

What are the key properties of N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide?

N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide has a molecular weight of 408.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 50826993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).