1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

C21H17N5O3 — CID 4892672

IUPAC1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3ccc4[nH]c(=O)[nH]c4c3)cc2n(C)c1=O
InChIInChI=1S/C21H17N5O3/c1-24-16-11-26(13-8-9-14-15(10-13)23-20(28)22-14)18(12-6-4-3-5-7-12)17(16)19(27)25(2)21(24)29/h3-11H,1-2H3,(H2,22,23,28)
InChIKeyPJRUWGSBWOHFIZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.86
Rot. Bonds2

About 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 4892672) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID4892672
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3ccc4[nH]c(=O)[nH]c4c3)cc2n(C)c1=O
InChIInChI=1S/C21H17N5O3/c1-24-16-11-26(13-8-9-14-15(10-13)23-20(28)22-14)18(12-6-4-3-5-7-12)17(16)19(27)25(2)21(24)29/h3-11H,1-2H3,(H2,22,23,28)
InChIKeyPJRUWGSBWOHFIZ-UHFFFAOYSA-N
XLogP1.86
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 4892672) is 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(-c3ccc4[nH]c(=O)[nH]c4c3)cc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is PJRUWGSBWOHFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-24-16-11-26(13-8-9-14-15(10-13)23-20(28)22-14)18(12-6-4-3-5-7-12)17(16)19(27)25(2)21(24)29/h3-11H,1-2H3,(H2,22,23,28).
What are the key properties of 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 387.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4892672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).