5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C25H26FN3O2 — CID 2021172

IUPAC5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H26FN3O2/c1-25(2,3)18-10-8-17(9-11-18)22-21-20(27(4)24(31)28(5)23(21)30)15-29(22)14-16-6-12-19(26)13-7-16/h6-13,15H,14H2,1-5H3
InChIKeyWKRZZSLJFPWFBT-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.19
Rot. Bonds3

About 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 2021172) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID2021172
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H26FN3O2/c1-25(2,3)18-10-8-17(9-11-18)22-21-20(27(4)24(31)28(5)23(21)30)15-29(22)14-16-6-12-19(26)13-7-16/h6-13,15H,14H2,1-5H3
InChIKeyWKRZZSLJFPWFBT-UHFFFAOYSA-N
XLogP4.19
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 2021172) is 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(Cc3ccc(F)cc3)cc2n(C)c1=O.
What is the InChIKey of 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is WKRZZSLJFPWFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-25(2,3)18-10-8-17(9-11-18)22-21-20(27(4)24(31)28(5)23(21)30)15-29(22)14-16-6-12-19(26)13-7-16/h6-13,15H,14H2,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 419.50 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6-[(4-fluorophenyl)methyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2021172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).