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

C20H21N3O5 — CID 20953166

IUPAC(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate
SMILESCc1cc2nc(COC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(=O)n2o1
InChIInChI=1S/C20H21N3O5/c1-12-9-16-21-15(10-17(24)23(16)28-12)11-27-18(25)13-5-7-14(8-6-13)22-19(26)20(2,3)4/h5-10H,11H2,1-4H3,(H,22,26)
InChIKeyJROOHBIKCDAURI-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.94
Rot. Bonds4

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

(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 20953166) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate
PubChem CID20953166
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate
SMILESCc1cc2nc(COC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(=O)n2o1
InChIInChI=1S/C20H21N3O5/c1-12-9-16-21-15(10-17(24)23(16)28-12)11-27-18(25)13-5-7-14(8-6-13)22-19(26)20(2,3)4/h5-10H,11H2,1-4H3,(H,22,26)
InChIKeyJROOHBIKCDAURI-UHFFFAOYSA-N
XLogP2.94
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate (CID 20953166) is (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate is Cc1cc2nc(COC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)cc(=O)n2o1.
What is the InChIKey of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is JROOHBIKCDAURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-9-16-21-15(10-17(24)23(16)28-12)11-27-18(25)13-5-7-14(8-6-13)22-19(26)20(2,3)4/h5-10H,11H2,1-4H3,(H,22,26).
What are the key properties of (2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate?
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 4-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.94, 4 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-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 20953166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).