ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate

C13H18N2O5 — CID 58777385

IUPACethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCOC2(C)C
InChIInChI=1S/C13H18N2O5/c1-4-19-11(18)8-9(16)10(17)15-6-5-7-20-13(2,3)12(15)14-8/h16H,4-7H2,1-3H3
InChIKeyMBLUMTDFXPPWEE-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.78
Rot. Bonds2

About ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate

ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate (PubChem CID 58777385) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate
PubChem CID58777385
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCOC2(C)C
InChIInChI=1S/C13H18N2O5/c1-4-19-11(18)8-9(16)10(17)15-6-5-7-20-13(2,3)12(15)14-8/h16H,4-7H2,1-3H3
InChIKeyMBLUMTDFXPPWEE-UHFFFAOYSA-N
XLogP0.78
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate (CID 58777385) is ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCCOC2(C)C.
What is the InChIKey of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
The InChIKey is MBLUMTDFXPPWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-19-11(18)8-9(16)10(17)15-6-5-7-20-13(2,3)12(15)14-8/h16H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 58777385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).