(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H21N5O2 — CID 110131259

IUPAC(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3Cc2ccccc2)nc(N)n1
InChIInChI=1S/C18H21N5O2/c1-12-7-16(21-18(19)20-12)22-9-14-15(10-22)25-11-17(24)23(14)8-13-5-3-2-4-6-13/h2-7,14-15H,8-11H2,1H3,(H2,19,20,21)/t14-,15-/m1/s1
InChIKeyZYNYKLZRKOXQFV-HUUCEWRRSA-N
MW339.40 g/mol
LogP0.98
Rot. Bonds3

About (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110131259) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110131259
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3Cc2ccccc2)nc(N)n1
InChIInChI=1S/C18H21N5O2/c1-12-7-16(21-18(19)20-12)22-9-14-15(10-22)25-11-17(24)23(14)8-13-5-3-2-4-6-13/h2-7,14-15H,8-11H2,1H3,(H2,19,20,21)/t14-,15-/m1/s1
InChIKeyZYNYKLZRKOXQFV-HUUCEWRRSA-N
XLogP0.98
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110131259) is (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1cc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3Cc2ccccc2)nc(N)n1.
What is the InChIKey of (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ZYNYKLZRKOXQFV-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-7-16(21-18(19)20-12)22-9-14-15(10-22)25-11-17(24)23(14)8-13-5-3-2-4-6-13/h2-7,14-15H,8-11H2,1H3,(H2,19,20,21)/t14-,15-/m1/s1.
What are the key properties of (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 339.40 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110131259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).