6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H18FN3O4 — CID 42789208

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C21H18FN3O4/c1-24-15-10-25(9-12-2-7-16-17(8-12)29-11-28-16)20(26)18(15)19(23-21(24)27)13-3-5-14(22)6-4-13/h2-8,19H,9-11H2,1H3,(H,23,27)
InChIKeyAFAGPPMRTFRFRJ-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.55
Rot. Bonds3

About 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42789208) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42789208
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C21H18FN3O4/c1-24-15-10-25(9-12-2-7-16-17(8-12)29-11-28-16)20(26)18(15)19(23-21(24)27)13-3-5-14(22)6-4-13/h2-8,19H,9-11H2,1H3,(H,23,27)
InChIKeyAFAGPPMRTFRFRJ-UHFFFAOYSA-N
XLogP2.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045825
(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115602
(4S)-4-(4-fluorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7123983
(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115656
1-methyl-4-phenyl-6-[[3-(trifluoromethyl)phenyl]methyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796629
4-(1,3-benzodioxol-5-yl)-1-methyl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 56688422
(4R)-6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-(2,3-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98406261
6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4618597
N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93004452
6-(4-fluorophenyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16765127
(4R)-4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004484
(4S)-1-methyl-4-(4-propan-2-ylphenyl)-6-propyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7215916

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42789208) is 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is AFAGPPMRTFRFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-24-15-10-25(9-12-2-7-16-17(8-12)29-11-28-16)20(26)18(15)19(23-21(24)27)13-3-5-14(22)6-4-13/h2-8,19H,9-11H2,1H3,(H,23,27).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 395.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42789208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).