3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide

C11H15N3O4 — CID 154364058

IUPAC3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESCC1(C)COCCn2c1nc(C(N)=O)c(O)c2=O
InChIInChI=1S/C11H15N3O4/c1-11(2)5-18-4-3-14-9(17)7(15)6(8(12)16)13-10(11)14/h15H,3-5H2,1-2H3,(H2,12,16)
InChIKeyLPZUTFQOXKZLNR-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.64
Rot. Bonds1

About 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide

3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide (PubChem CID 154364058) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
PubChem CID154364058
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESCC1(C)COCCn2c1nc(C(N)=O)c(O)c2=O
InChIInChI=1S/C11H15N3O4/c1-11(2)5-18-4-3-14-9(17)7(15)6(8(12)16)13-10(11)14/h15H,3-5H2,1-2H3,(H2,12,16)
InChIKeyLPZUTFQOXKZLNR-UHFFFAOYSA-N
XLogP-0.64
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.64
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-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The IUPAC name of 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide (CID 154364058) is 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The canonical SMILES for 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide is CC1(C)COCCn2c1nc(C(N)=O)c(O)c2=O.
What is the InChIKey of 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The InChIKey is LPZUTFQOXKZLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-11(2)5-18-4-3-14-9(17)7(15)6(8(12)16)13-10(11)14/h15H,3-5H2,1-2H3,(H2,12,16).
What are the key properties of 3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
3-hydroxy-10,10-dimethyl-4-oxo-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide has a molecular weight of 253.26 g/mol, XLogP of -0.64, 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-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 154364058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).