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

C12H17N3O3 — CID 136941299

IUPAC2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCOCC1
InChIInChI=1S/C12H17N3O3/c1-17-12(2-4-18-5-3-12)11-14-9-7-13-6-8(9)10(16)15-11/h13H,2-7H2,1H3,(H,14,15,16)
InChIKeyJWGAIMCPBPXNFX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.03
Rot. Bonds2

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

2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941299) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941299
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCOCC1
InChIInChI=1S/C12H17N3O3/c1-17-12(2-4-18-5-3-12)11-14-9-7-13-6-8(9)10(16)15-11/h13H,2-7H2,1H3,(H,14,15,16)
InChIKeyJWGAIMCPBPXNFX-UHFFFAOYSA-N
XLogP0.03
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
2-(4-methoxyoxan-4-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206190
5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 116782621
2-(4-methoxyoxan-4-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941031
2-(4-ethoxyoxan-4-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941082
2-(4-Ethoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941247
2-(2-Methyloxan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941262
2-(3-Ethoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941266
2-(1-Ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941269
2-(2-Ethoxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941270
2-(Oxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941281
2-(1-Methoxycyclopentyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941297

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941299) is 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COC1(c2nc3c(c(=O)[nH]2)CNC3)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is JWGAIMCPBPXNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-12(2-4-18-5-3-12)11-14-9-7-13-6-8(9)10(16)15-11/h13H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 251.29 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).