4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C19H24N4O2 — CID 133490506

IUPAC4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCOc1cc(N2CC3OCCN(Cc4ccccc4)C3C2)ncn1
InChIInChI=1S/C19H24N4O2/c1-2-24-19-10-18(20-14-21-19)23-12-16-17(13-23)25-9-8-22(16)11-15-6-4-3-5-7-15/h3-7,10,14,16-17H,2,8-9,11-13H2,1H3
InChIKeyQQNLRELHIGRUDH-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.96
Rot. Bonds5

About 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 133490506) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID133490506
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCCOc1cc(N2CC3OCCN(Cc4ccccc4)C3C2)ncn1
InChIInChI=1S/C19H24N4O2/c1-2-24-19-10-18(20-14-21-19)23-12-16-17(13-23)25-9-8-22(16)11-15-6-4-3-5-7-15/h3-7,10,14,16-17H,2,8-9,11-13H2,1H3
InChIKeyQQNLRELHIGRUDH-UHFFFAOYSA-N
XLogP1.96
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207
(4aR,7aS)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98873475
(4aS,7aR)-4-benzyl-6-(3-methoxypyrazin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97320851
(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
CID 71970391
4-benzyl-6-(4,6-dimethylpyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71919430
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
CID 133420208
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aR,7aS)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 100876754
(4aR,7aR)-4-benzyl-6-(3-nitro-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 98793023
6-(1H-benzimidazol-2-yl)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133410937

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 133490506) is 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CCOc1cc(N2CC3OCCN(Cc4ccccc4)C3C2)ncn1.
What is the InChIKey of 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QQNLRELHIGRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-24-19-10-18(20-14-21-19)23-12-16-17(13-23)25-9-8-22(16)11-15-6-4-3-5-7-15/h3-7,10,14,16-17H,2,8-9,11-13H2,1H3.
What are the key properties of 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 340.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-(6-ethoxypyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 133490506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).