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

C11H14N2O5 — CID 54708341

IUPAC3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
SMILESCC1(C)OCCCn2c1nc(C(=O)O)c(O)c2=O
InChIInChI=1S/C11H14N2O5/c1-11(2)10-12-6(9(16)17)7(14)8(15)13(10)4-3-5-18-11/h14H,3-5H2,1-2H3,(H,16,17)
InChIKeyDJZJQQYVEIZYRJ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.30
Rot. Bonds1

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

3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid (PubChem CID 54708341) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
PubChem CID54708341
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
SMILESCC1(C)OCCCn2c1nc(C(=O)O)c(O)c2=O
InChIInChI=1S/C11H14N2O5/c1-11(2)10-12-6(9(16)17)7(14)8(15)13(10)4-3-5-18-11/h14H,3-5H2,1-2H3,(H,16,17)
InChIKeyDJZJQQYVEIZYRJ-UHFFFAOYSA-N
XLogP0.30
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid (CID 54708341) is 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid is CC1(C)OCCCn2c1nc(C(=O)O)c(O)c2=O.
What is the InChIKey of 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
The InChIKey is DJZJQQYVEIZYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-11(2)10-12-6(9(16)17)7(14)8(15)13(10)4-3-5-18-11/h14H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid is sourced from PubChem (CID 54708341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).