3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one

C15H21N3O4 — CID 134071545

IUPAC3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
SMILESO=C(CCO)N1CCOC2C(COc3ncccn3)CCC21
InChIInChI=1S/C15H21N3O4/c19-8-4-13(20)18-7-9-21-14-11(2-3-12(14)18)10-22-15-16-5-1-6-17-15/h1,5-6,11-12,14,19H,2-4,7-10H2
InChIKeyWFBIPHJLLYLKGT-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.24
Rot. Bonds5

About 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one

3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one (PubChem CID 134071545) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
PubChem CID134071545
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one
SMILESO=C(CCO)N1CCOC2C(COc3ncccn3)CCC21
InChIInChI=1S/C15H21N3O4/c19-8-4-13(20)18-7-9-21-14-11(2-3-12(14)18)10-22-15-16-5-1-6-17-15/h1,5-6,11-12,14,19H,2-4,7-10H2
InChIKeyWFBIPHJLLYLKGT-UHFFFAOYSA-N
XLogP0.24
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one with MolForge

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Related Compounds

2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 155827922
4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829038
2-(dimethylamino)-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857085
7-(Pyrimidin-2-yloxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171672805
2-(dimethylamino)-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanone
CID 131643662
2-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 131652503
(4aS,7S,7aR)-4-(cyclopropylmethyl)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378125
1-[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(dimethylamino)ethanone
CID 97403533
1-[(4aR,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(dimethylamino)ethanone
CID 97403535
2-[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
CID 97511810
2-[(4aS,7R,7aR)-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanol
CID 97511811
(4aR,7S,7aR)-4-pyrimidin-2-yl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98779038

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one (CID 134071545) is 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one is O=C(CCO)N1CCOC2C(COc3ncccn3)CCC21.
What is the InChIKey of 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
The InChIKey is WFBIPHJLLYLKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-8-4-13(20)18-7-9-21-14-11(2-3-12(14)18)10-22-15-16-5-1-6-17-15/h1,5-6,11-12,14,19H,2-4,7-10H2.
What are the key properties of 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one?
3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one has a molecular weight of 307.35 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]propan-1-one is sourced from PubChem (CID 134071545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).