4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one

C12H17N3O2 — CID 83850756

IUPAC4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one
SMILESO=c1nc(CC2CCOCC2)c2c([nH]1)CNC2
InChIInChI=1S/C12H17N3O2/c16-12-14-10(5-8-1-3-17-4-2-8)9-6-13-7-11(9)15-12/h8,13H,1-7H2,(H,14,15,16)
InChIKeyZBZPTLTXJOAQBF-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.34
Rot. Bonds2

About 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one

4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one (PubChem CID 83850756) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one
PubChem CID83850756
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one
SMILESO=c1nc(CC2CCOCC2)c2c([nH]1)CNC2
InChIInChI=1S/C12H17N3O2/c16-12-14-10(5-8-1-3-17-4-2-8)9-6-13-7-11(9)15-12/h8,13H,1-7H2,(H,14,15,16)
InChIKeyZBZPTLTXJOAQBF-UHFFFAOYSA-N
XLogP0.34
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one?
The IUPAC name of 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one (CID 83850756) is 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one.
What is the SMILES notation for 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one?
The canonical SMILES for 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one is O=c1nc(CC2CCOCC2)c2c([nH]1)CNC2.
What is the InChIKey of 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one?
The InChIKey is ZBZPTLTXJOAQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12-14-10(5-8-1-3-17-4-2-8)9-6-13-7-11(9)15-12/h8,13H,1-7H2,(H,14,15,16).
What are the key properties of 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one?
4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 83850756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).