ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate

C17H18N2O4 — CID 162664405

IUPACethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2OC(C)C(=O)N2C1c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-4-22-16(21)13-10(2)18-17-19(15(20)11(3)23-17)14(13)12-8-6-5-7-9-12/h5-9,11,14H,4H2,1-3H3
InChIKeyPKOWDWZXWUDUAL-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.18
Rot. Bonds3

About ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 162664405) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID162664405
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2OC(C)C(=O)N2C1c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-4-22-16(21)13-10(2)18-17-19(15(20)11(3)23-17)14(13)12-8-6-5-7-9-12/h5-9,11,14H,4H2,1-3H3
InChIKeyPKOWDWZXWUDUAL-UHFFFAOYSA-N
XLogP2.18
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate (CID 162664405) is ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2OC(C)C(=O)N2C1c1ccccc1.
What is the InChIKey of ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PKOWDWZXWUDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-22-16(21)13-10(2)18-17-19(15(20)11(3)23-17)14(13)12-8-6-5-7-9-12/h5-9,11,14H,4H2,1-3H3.
What are the key properties of ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]oxazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 162664405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).