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

C16H24N4O3 — CID 97403535

IUPAC1-[(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
SMILESCN(C)CC(=O)N1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21
InChIInChI=1S/C16H24N4O3/c1-19(2)10-14(21)20-8-9-22-15-12(4-5-13(15)20)11-23-16-17-6-3-7-18-16/h3,6-7,12-13,15H,4-5,8-11H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyBDCHLFJQJYSWPD-UMVBOHGHSA-N
MW320.39 g/mol
LogP0.42
Rot. Bonds5

About 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

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 (PubChem CID 97403535) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID97403535
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[(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
SMILESCN(C)CC(=O)N1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21
InChIInChI=1S/C16H24N4O3/c1-19(2)10-14(21)20-8-9-22-15-12(4-5-13(15)20)11-23-16-17-6-3-7-18-16/h3,6-7,12-13,15H,4-5,8-11H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyBDCHLFJQJYSWPD-UMVBOHGHSA-N
XLogP0.42
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131685304
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
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
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
CID 133142799
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
CID 133142818
[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone
CID 133144337
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
4-methylsulfonyl-7-(pyrimidin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134073326
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 56819218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC(=O)N1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is BDCHLFJQJYSWPD-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-19(2)10-14(21)20-8-9-22-15-12(4-5-13(15)20)11-23-16-17-6-3-7-18-16/h3,6-7,12-13,15H,4-5,8-11H2,1-2H3/t12-,13-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 320.39 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97403535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).