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

C24H24FN3O4 — CID 42581731

IUPAC6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C24H24FN3O4/c1-26-18-14-28(12-11-15-5-10-19(31-3)20(13-15)32-4)22(16-6-8-17(25)9-7-16)21(18)23(29)27(2)24(26)30/h5-10,13-14H,11-12H2,1-4H3
InChIKeyVEIFWEXZCWUQEJ-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.10
Rot. Bonds6

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

6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 42581731) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID42581731
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C24H24FN3O4/c1-26-18-14-28(12-11-15-5-10-19(31-3)20(13-15)32-4)22(16-6-8-17(25)9-7-16)21(18)23(29)27(2)24(26)30/h5-10,13-14H,11-12H2,1-4H3
InChIKeyVEIFWEXZCWUQEJ-UHFFFAOYSA-N
XLogP3.10
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 42581731) is 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(CCn2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is VEIFWEXZCWUQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-26-18-14-28(12-11-15-5-10-19(31-3)20(13-15)32-4)22(16-6-8-17(25)9-7-16)21(18)23(29)27(2)24(26)30/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 437.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 42581731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).