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

C12H17N3O2 — CID 136941364

IUPAC2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCCO2)nc2c1CNC2
InChIInChI=1S/C12H17N3O2/c16-12-9-6-13-7-10(9)14-11(15-12)5-8-3-1-2-4-17-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyLGYINHLPCURHRK-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.48
Rot. Bonds2

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

2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941364) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941364
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCCO2)nc2c1CNC2
InChIInChI=1S/C12H17N3O2/c16-12-9-6-13-7-10(9)14-11(15-12)5-8-3-1-2-4-17-8/h8,13H,1-7H2,(H,14,15,16)
InChIKeyLGYINHLPCURHRK-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 104253721
5-(methylaminomethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 114206191
4,5-dimethyl-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730180
2,4-dimethyl-5-[1-[2-(oxan-2-yl)ethylamino]ethyl]-1H-pyrimidin-6-one
CID 136754597
4-(aminomethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852158
4-(methylaminomethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852162
4-(ethylaminomethyl)-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852164
2-(oxan-2-ylmethyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136852166
2-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136852168
4-[(tert-butylamino)methyl]-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852171
4-[(2-methylpropylamino)methyl]-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136852172
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941057

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941364) is 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC2CCCCO2)nc2c1CNC2.
What is the InChIKey of 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is LGYINHLPCURHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12-9-6-13-7-10(9)14-11(15-12)5-8-3-1-2-4-17-8/h8,13H,1-7H2,(H,14,15,16).
What are the key properties of 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 235.29 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).