(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate

C21H23N3O5 — CID 50794008

About (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate (PubChem CID 50794008) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate.

Molecular Properties

• Compound Name: (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate
• PubChem CID: 50794008
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate
• SMILES: CCCCC(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1C
• InChI: InChI=1S/C21H23N3O5/c1-4-5-6-19(25)23-17-10-15(8-7-13(17)2)21(27)28-12-16-11-20(26)24-18(22-16)9-14(3)29-24/h7-11H,4-6,12H2,1-3H3,(H,23,25)
• InChIKey: GRDHGTZPNNVDIF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate?

The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate (CID 50794008) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate.

What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate?

The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate is CCCCC(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1C.

What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate?

The InChIKey is GRDHGTZPNNVDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-4-5-6-19(25)23-17-10-15(8-7-13(17)2)21(27)28-12-16-11-20(26)24-18(22-16)9-14(3)29-24/h7-11H,4-6,12H2,1-3H3,(H,23,25).

What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate?

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-methyl-3-(pentanoylamino)benzoate is sourced from PubChem (CID 50794008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).