6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C23H21N5O4 — CID 29129674

IUPAC6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C23H21N5O4/c1-26-17-11-28(14-6-7-15-16(10-14)25-12-24-15)21(20(17)22(29)27(2)23(26)30)13-5-8-18(31-3)19(9-13)32-4/h5-12H,1-4H3,(H,24,25)
InChIKeyLGFXNPIUJUAYFX-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.59
Rot. Bonds4

About 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 29129674) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID29129674
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C23H21N5O4/c1-26-17-11-28(14-6-7-15-16(10-14)25-12-24-15)21(20(17)22(29)27(2)23(26)30)13-5-8-18(31-3)19(9-13)32-4/h5-12H,1-4H3,(H,24,25)
InChIKeyLGFXNPIUJUAYFX-UHFFFAOYSA-N
XLogP2.59
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 29129674) is 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc3nc[nH]c3c2)cc1OC.
What is the InChIKey of 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is LGFXNPIUJUAYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-26-17-11-28(14-6-7-15-16(10-14)25-12-24-15)21(20(17)22(29)27(2)23(26)30)13-5-8-18(31-3)19(9-13)32-4/h5-12H,1-4H3,(H,24,25).
What are the key properties of 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 431.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-benzimidazol-5-yl)-5-(3,4-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 29129674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).