3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

C20H22N4O5 — CID 54679968

IUPAC3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccccc1N1CCC1=O)c(O)c2=O
InChIInChI=1S/C20H22N4O5/c1-20(2)19-22-15(16(26)18(28)24(19)9-10-29-20)17(27)21-11-12-5-3-4-6-13(12)23-8-7-14(23)25/h3-6,26H,7-11H2,1-2H3,(H,21,27)
InChIKeyXZEZILYZVNXRDA-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.88
Rot. Bonds4

About 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (PubChem CID 54679968) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
PubChem CID54679968
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
SMILESCC1(C)OCCn2c1nc(C(=O)NCc1ccccc1N1CCC1=O)c(O)c2=O
InChIInChI=1S/C20H22N4O5/c1-20(2)19-22-15(16(26)18(28)24(19)9-10-29-20)17(27)21-11-12-5-3-4-6-13(12)23-8-7-14(23)25/h3-6,26H,7-11H2,1-2H3,(H,21,27)
InChIKeyXZEZILYZVNXRDA-UHFFFAOYSA-N
XLogP0.88
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide (CID 54679968) is 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is CC1(C)OCCn2c1nc(C(=O)NCc1ccccc1N1CCC1=O)c(O)c2=O.
What is the InChIKey of 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is XZEZILYZVNXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-20(2)19-22-15(16(26)18(28)24(19)9-10-29-20)17(27)21-11-12-5-3-4-6-13(12)23-8-7-14(23)25/h3-6,26H,7-11H2,1-2H3,(H,21,27).
What are the key properties of 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide?
3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(2-oxoazetidin-1-yl)phenyl]methyl]-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 54679968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).