(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C18H22N4O2 — CID 97377525

IUPAC(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cc1
InChIInChI=1S/C18H22N4O2/c1-23-15-5-3-14(4-6-15)11-21-12-16-17(13-21)24-10-9-22(16)18-19-7-2-8-20-18/h2-8,16-17H,9-13H2,1H3/t16-,17+/m1/s1
InChIKeyKJQMXZFXODZPBG-SJORKVTESA-N
MW326.40 g/mol
LogP1.57
Rot. Bonds4

About (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97377525) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97377525
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCOc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cc1
InChIInChI=1S/C18H22N4O2/c1-23-15-5-3-14(4-6-15)11-21-12-16-17(13-21)24-10-9-22(16)18-19-7-2-8-20-18/h2-8,16-17H,9-13H2,1H3/t16-,17+/m1/s1
InChIKeyKJQMXZFXODZPBG-SJORKVTESA-N
XLogP1.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97377525) is (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is COc1ccc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is KJQMXZFXODZPBG-SJORKVTESA-N. The full InChI is InChI=1S/C18H22N4O2/c1-23-15-5-3-14(4-6-15)11-21-12-16-17(13-21)24-10-9-22(16)18-19-7-2-8-20-18/h2-8,16-17H,9-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 326.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97377525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).