ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

C11H14N2O5 — CID 58877892

IUPACethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCOCC2
InChIInChI=1S/C11H14N2O5/c1-2-18-11(16)8-9(14)10(15)13-4-6-17-5-3-7(13)12-8/h14H,2-6H2,1H3
InChIKeyMFFXGBBDZAMWLI-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.30
Rot. Bonds2

About ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (PubChem CID 58877892) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
PubChem CID58877892
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCOCC2
InChIInChI=1S/C11H14N2O5/c1-2-18-11(16)8-9(14)10(15)13-4-6-17-5-3-7(13)12-8/h14H,2-6H2,1H3
InChIKeyMFFXGBBDZAMWLI-UHFFFAOYSA-N
XLogP-0.30
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (CID 58877892) is ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCOCC2.
What is the InChIKey of ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The InChIKey is MFFXGBBDZAMWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-18-11(16)8-9(14)10(15)13-4-6-17-5-3-7(13)12-8/h14H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate has a molecular weight of 254.24 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 58877892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).