(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H18N4O3 — CID 56775183

IUPAC(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C13H18N4O3/c1-19-6-5-17-10-7-16(13-14-3-2-4-15-13)8-11(10)20-9-12(17)18/h2-4,10-11H,5-9H2,1H3/t10-,11+/m1/s1
InChIKeyAVOHGBQYLKGPLD-MNOVXSKESA-N
MW278.31 g/mol
LogP-0.46
Rot. Bonds4

About (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775183) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775183
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(c3ncccn3)C[C@H]21
InChIInChI=1S/C13H18N4O3/c1-19-6-5-17-10-7-16(13-14-3-2-4-15-13)8-11(10)20-9-12(17)18/h2-4,10-11H,5-9H2,1H3/t10-,11+/m1/s1
InChIKeyAVOHGBQYLKGPLD-MNOVXSKESA-N
XLogP-0.46
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775183) is (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(c3ncccn3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is AVOHGBQYLKGPLD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O3/c1-19-6-5-17-10-7-16(13-14-3-2-4-15-13)8-11(10)20-9-12(17)18/h2-4,10-11H,5-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 278.31 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-methoxyethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).