ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C22H24N4O6 — CID 92875501

IUPACethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)n([C@H](CC)C(=O)N3CCOc4ccc(C)cc43)c(=O)c12
InChIInChI=1S/C22H24N4O6/c1-5-14(20(27)25-9-10-31-16-8-7-12(3)11-15(16)25)26-13(4)23-19-17(21(26)28)18(24-32-19)22(29)30-6-2/h7-8,11,14H,5-6,9-10H2,1-4H3/t14-/m1/s1
InChIKeyIGTNMWRWJRSEJC-CQSZACIVSA-N
MW440.46 g/mol
LogP2.55
Rot. Bonds5

About ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 92875501) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID92875501
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Nameethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)n([C@H](CC)C(=O)N3CCOc4ccc(C)cc43)c(=O)c12
InChIInChI=1S/C22H24N4O6/c1-5-14(20(27)25-9-10-31-16-8-7-12(3)11-15(16)25)26-13(4)23-19-17(21(26)28)18(24-32-19)22(29)30-6-2/h7-8,11,14H,5-6,9-10H2,1-4H3/t14-/m1/s1
InChIKeyIGTNMWRWJRSEJC-CQSZACIVSA-N
XLogP2.55
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 92875501) is ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2nc(C)n([C@H](CC)C(=O)N3CCOc4ccc(C)cc43)c(=O)c12.
What is the InChIKey of ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is IGTNMWRWJRSEJC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-5-14(20(27)25-9-10-31-16-8-7-12(3)11-15(16)25)26-13(4)23-19-17(21(26)28)18(24-32-19)22(29)30-6-2/h7-8,11,14H,5-6,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 92875501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).