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

C17H18FN3O3 — CID 16764561

IUPAC5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(F)cc3)n(CCCO)cc2n(C)c1=O
InChIInChI=1S/C17H18FN3O3/c1-19-13-10-21(8-3-9-22)15(11-4-6-12(18)7-5-11)14(13)16(23)20(2)17(19)24/h4-7,10,22H,3,8-9H2,1-2H3
InChIKeyMYEGPLFUKZTBIJ-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.23
Rot. Bonds4

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

5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 16764561) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID16764561
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(F)cc3)n(CCCO)cc2n(C)c1=O
InChIInChI=1S/C17H18FN3O3/c1-19-13-10-21(8-3-9-22)15(11-4-6-12(18)7-5-11)14(13)16(23)20(2)17(19)24/h4-7,10,22H,3,8-9H2,1-2H3
InChIKeyMYEGPLFUKZTBIJ-UHFFFAOYSA-N
XLogP1.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 16764561) is 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(F)cc3)n(CCCO)cc2n(C)c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is MYEGPLFUKZTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-19-13-10-21(8-3-9-22)15(11-4-6-12(18)7-5-11)14(13)16(23)20(2)17(19)24/h4-7,10,22H,3,8-9H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 331.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16764561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).