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

C12H16N2O5 — CID 71133165

IUPACmethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCOC2(C)C
InChIInChI=1S/C12H16N2O5/c1-12(2)11-13-7(10(17)18-3)8(15)9(16)14(11)5-4-6-19-12/h15H,4-6H2,1-3H3
InChIKeyOZSUWZNFPAEOAG-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.39
Rot. Bonds1

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

methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate (PubChem CID 71133165) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate
PubChem CID71133165
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCOC2(C)C
InChIInChI=1S/C12H16N2O5/c1-12(2)11-13-7(10(17)18-3)8(15)9(16)14(11)5-4-6-19-12/h15H,4-6H2,1-3H3
InChIKeyOZSUWZNFPAEOAG-UHFFFAOYSA-N
XLogP0.39
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 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 methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate (CID 71133165) is methyl 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 methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1O)CCCOC2(C)C.
What is the InChIKey of methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
The InChIKey is OZSUWZNFPAEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2)11-13-7(10(17)18-3)8(15)9(16)14(11)5-4-6-19-12/h15H,4-6H2,1-3H3.
What are the key properties of methyl 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylate?
methyl 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 268.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 71133165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).