8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione

C18H17N5O2 — CID 2023523

IUPAC8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1ccc(C)n1-c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C18H17N5O2/c1-10-5-6-11(2)23(10)12-7-8-13-14(9-12)20-16-15(19-13)17(24)22(4)18(25)21(16)3/h5-9H,1-4H3
InChIKeyBSQOYIFUHVLHIP-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.59
Rot. Bonds1

About 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione

8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 2023523) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID2023523
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1ccc(C)n1-c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C18H17N5O2/c1-10-5-6-11(2)23(10)12-7-8-13-14(9-12)20-16-15(19-13)17(24)22(4)18(25)21(16)3/h5-9H,1-4H3
InChIKeyBSQOYIFUHVLHIP-UHFFFAOYSA-N
XLogP1.59
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione (CID 2023523) is 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione is Cc1ccc(C)n1-c1ccc2nc3c(=O)n(C)c(=O)n(C)c3nc2c1.
What is the InChIKey of 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is BSQOYIFUHVLHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-10-5-6-11(2)23(10)12-7-8-13-14(9-12)20-16-15(19-13)17(24)22(4)18(25)21(16)3/h5-9H,1-4H3.
What are the key properties of 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione?
8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 335.37 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylpyrrol-1-yl)-1,3-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 2023523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).