2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one

C12H16N2O4 — CID 143602535

IUPAC2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one
SMILESCC(=O)c1nc2n(c(=O)c1O)CCOCC2(C)C
InChIInChI=1S/C12H16N2O4/c1-7(15)8-9(16)10(17)14-4-5-18-6-12(2,3)11(14)13-8/h16H,4-6H2,1-3H3
InChIKeyMSTXANPVHAZANU-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.46
Rot. Bonds1

About 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one

2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one (PubChem CID 143602535) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one
PubChem CID143602535
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one
SMILESCC(=O)c1nc2n(c(=O)c1O)CCOCC2(C)C
InChIInChI=1S/C12H16N2O4/c1-7(15)8-9(16)10(17)14-4-5-18-6-12(2,3)11(14)13-8/h16H,4-6H2,1-3H3
InChIKeyMSTXANPVHAZANU-UHFFFAOYSA-N
XLogP0.46
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one?
The IUPAC name of 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one (CID 143602535) is 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one.
What is the SMILES notation for 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one?
The canonical SMILES for 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one is CC(=O)c1nc2n(c(=O)c1O)CCOCC2(C)C.
What is the InChIKey of 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one?
The InChIKey is MSTXANPVHAZANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(15)8-9(16)10(17)14-4-5-18-6-12(2,3)11(14)13-8/h16H,4-6H2,1-3H3.
What are the key properties of 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one?
2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one has a molecular weight of 252.27 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-10,10-dimethyl-7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepin-4-one is sourced from PubChem (CID 143602535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).