[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

C16H22N4O2 — CID 97377128

IUPAC[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C16H22N4O2/c21-15(12-2-6-22-7-3-12)19-8-13-10-20(11-14(13)9-19)16-17-4-1-5-18-16/h1,4-5,12-14H,2-3,6-11H2/t13-,14-/m1/s1
InChIKeyGOMPRWREZDARTB-ZIAGYGMSSA-N
MW302.38 g/mol
LogP0.80
Rot. Bonds2

About [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone

[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (PubChem CID 97377128) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
PubChem CID97377128
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1
InChIInChI=1S/C16H22N4O2/c21-15(12-2-6-22-7-3-12)19-8-13-10-20(11-14(13)9-19)16-17-4-1-5-18-16/h1,4-5,12-14H,2-3,6-11H2/t13-,14-/m1/s1
InChIKeyGOMPRWREZDARTB-ZIAGYGMSSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone (CID 97377128) is [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
The InChIKey is GOMPRWREZDARTB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-15(12-2-6-22-7-3-12)19-8-13-10-20(11-14(13)9-19)16-17-4-1-5-18-16/h1,4-5,12-14H,2-3,6-11H2/t13-,14-/m1/s1.
What are the key properties of [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone?
[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone has a molecular weight of 302.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97377128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).