6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol

C17H18N4O3 — CID 155548294

IUPAC6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCC(c1ccc2c(c1)OCO2)n1cc2nc(N(C)C)ncc2c1O
InChIInChI=1S/C17H18N4O3/c1-10(11-4-5-14-15(6-11)24-9-23-14)21-8-13-12(16(21)22)7-18-17(19-13)20(2)3/h4-8,10,22H,9H2,1-3H3
InChIKeyDYMOLCBQVWJNIN-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.54
Rot. Bonds3

About 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol

6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 155548294) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID155548294
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCC(c1ccc2c(c1)OCO2)n1cc2nc(N(C)C)ncc2c1O
InChIInChI=1S/C17H18N4O3/c1-10(11-4-5-14-15(6-11)24-9-23-14)21-8-13-12(16(21)22)7-18-17(19-13)20(2)3/h4-8,10,22H,9H2,1-3H3
InChIKeyDYMOLCBQVWJNIN-UHFFFAOYSA-N
XLogP2.54
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
7-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;ethane
CID 154685814
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
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
CID 154685671
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
2-amino-6-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 51984677

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol (CID 155548294) is 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol is CC(c1ccc2c(c1)OCO2)n1cc2nc(N(C)C)ncc2c1O.
What is the InChIKey of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is DYMOLCBQVWJNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10(11-4-5-14-15(6-11)24-9-23-14)21-8-13-12(16(21)22)7-18-17(19-13)20(2)3/h4-8,10,22H,9H2,1-3H3.
What are the key properties of 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol?
6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 326.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(dimethylamino)pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 155548294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).