[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone

C15H18N6O2 — CID 97402866

IUPAC[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)n1
InChIInChI=1S/C15H18N6O2/c1-19-6-3-11(18-19)14(22)20-9-12-13(10-20)23-8-7-21(12)15-16-4-2-5-17-15/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyMRIUJXRZFSPUDM-OLZOCXBDSA-N
MW314.35 g/mol
LogP-0.06
Rot. Bonds2

About [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 97402866) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID97402866
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)n1
InChIInChI=1S/C15H18N6O2/c1-19-6-3-11(18-19)14(22)20-9-12-13(10-20)23-8-7-21(12)15-16-4-2-5-17-15/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyMRIUJXRZFSPUDM-OLZOCXBDSA-N
XLogP-0.06
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone (CID 97402866) is [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)n1.
What is the InChIKey of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is MRIUJXRZFSPUDM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-19-6-3-11(18-19)14(22)20-9-12-13(10-20)23-8-7-21(12)15-16-4-2-5-17-15/h2-6,12-13H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone?
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 314.35 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97402866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).