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

C20H18FN3O2 — CID 4568601

IUPAC6-benzyl-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(Cc1ccccc1)C2=O
InChIInChI=1S/C20H18FN3O2/c1-23-16-12-24(11-13-5-3-2-4-6-13)19(25)17(16)18(22-20(23)26)14-7-9-15(21)10-8-14/h2-10,18H,11-12H2,1H3,(H,22,26)
InChIKeyTXXNTVYJCCCHLW-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.82
Rot. Bonds3

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

6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4568601) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4568601
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-benzyl-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(Cc1ccccc1)C2=O
InChIInChI=1S/C20H18FN3O2/c1-23-16-12-24(11-13-5-3-2-4-6-13)19(25)17(16)18(22-20(23)26)14-7-9-15(21)10-8-14/h2-10,18H,11-12H2,1H3,(H,22,26)
InChIKeyTXXNTVYJCCCHLW-UHFFFAOYSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4568601) is 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-benzyl-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(Cc1ccccc1)C2=O.
What is the InChIKey of 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is TXXNTVYJCCCHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-23-16-12-24(11-13-5-3-2-4-6-13)19(25)17(16)18(22-20(23)26)14-7-9-15(21)10-8-14/h2-10,18H,11-12H2,1H3,(H,22,26).
What are the key properties of 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 351.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4568601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).