8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione

C18H15N5O2 — CID 5400997

IUPAC8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIInChI=1S/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25)
InChIKeyBOJTYVQFSDEEIX-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.57
Rot. Bonds2

About 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione

8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione (PubChem CID 5400997) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione
PubChem CID5400997
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N
InChIInChI=1S/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25)
InChIKeyBOJTYVQFSDEEIX-UHFFFAOYSA-N
XLogP1.57
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione?
The IUPAC name of 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione (CID 5400997) is 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N.
What is the InChIKey of 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione?
The InChIKey is BOJTYVQFSDEEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-10-7-13-14(8-12(10)19)21-16-15(20-13)17(24)23(18(25)22-16)9-11-5-3-2-4-6-11/h2-8H,9,19H2,1H3,(H,21,22,25).
What are the key properties of 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione?
8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione has a molecular weight of 333.35 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 5400997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).