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

C12H19N3O2 — CID 136941338

IUPAC2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCCC(CC)(OC)c1nc2c(c(=O)[nH]1)CNC2
InChIInChI=1S/C12H19N3O2/c1-4-12(5-2,17-3)11-14-9-7-13-6-8(9)10(16)15-11/h13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyXZFICOCDAVEHKT-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.03
Rot. Bonds4

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

2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941338) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941338
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCCC(CC)(OC)c1nc2c(c(=O)[nH]1)CNC2
InChIInChI=1S/C12H19N3O2/c1-4-12(5-2,17-3)11-14-9-7-13-6-8(9)10(16)15-11/h13H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyXZFICOCDAVEHKT-UHFFFAOYSA-N
XLogP1.03
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxypentan-3-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206193
2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941085
2-(4-Ethoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941247
2-(1-Methoxy-2-methylpropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941248
2-(1-Methoxy-2,2-dimethylpropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941249
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-(2-Ethoxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941270
2-(Methoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941275
2-(Propoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941276
2-(1-Methoxycyclopentyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941297
2-(4-Methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941299

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941338) is 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is CCC(CC)(OC)c1nc2c(c(=O)[nH]1)CNC2.
What is the InChIKey of 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is XZFICOCDAVEHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-12(5-2,17-3)11-14-9-7-13-6-8(9)10(16)15-11/h13H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 237.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).