2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C15H14N4O3 — CID 51984677

IUPAC2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1Cc2nc(N)ncc2C1=O
InChIInChI=1S/C15H14N4O3/c1-8(9-2-3-12-13(4-9)22-7-21-12)19-6-11-10(14(19)20)5-17-15(16)18-11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)/t8-/m0/s1
InChIKeyZFLBUSCFXKAECU-QMMMGPOBSA-N
MW298.30 g/mol
LogP1.50
Rot. Bonds2

About 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 51984677) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID51984677
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC[C@@H](c1ccc2c(c1)OCO2)N1Cc2nc(N)ncc2C1=O
InChIInChI=1S/C15H14N4O3/c1-8(9-2-3-12-13(4-9)22-7-21-12)19-6-11-10(14(19)20)5-17-15(16)18-11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)/t8-/m0/s1
InChIKeyZFLBUSCFXKAECU-QMMMGPOBSA-N
XLogP1.50
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-6-[(1R)-1-phenylethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 95756698
4-[1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dioxo-1,3,2,4,6-dioxathiadiazin-5-amine
CID 141036086
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
4-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidin-2-amine
CID 118911337
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155548294
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 25148573

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 51984677) is 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is C[C@@H](c1ccc2c(c1)OCO2)N1Cc2nc(N)ncc2C1=O.
What is the InChIKey of 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ZFLBUSCFXKAECU-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-8(9-2-3-12-13(4-9)22-7-21-12)19-6-11-10(14(19)20)5-17-15(16)18-11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)/t8-/m0/s1.
What are the key properties of 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 298.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 51984677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).