8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione

C18H15N5O2 — CID 5422425

IUPAC8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione
SMILESNc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1
InChIInChI=1S/C18H15N5O2/c19-12-6-7-13-14(10-12)21-16-15(20-13)17(24)23(18(25)22-16)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,19H2,(H,21,22,25)
InChIKeyZMBMJXIFWQQKQP-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.46
Rot. Bonds3

About 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione

8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione (PubChem CID 5422425) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione
PubChem CID5422425
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione
SMILESNc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1
InChIInChI=1S/C18H15N5O2/c19-12-6-7-13-14(10-12)21-16-15(20-13)17(24)23(18(25)22-16)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,19H2,(H,21,22,25)
InChIKeyZMBMJXIFWQQKQP-UHFFFAOYSA-N
XLogP1.46
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.46
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-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione?
The IUPAC name of 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione (CID 5422425) is 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione is Nc1ccc2nc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3nc2c1.
What is the InChIKey of 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione?
The InChIKey is ZMBMJXIFWQQKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-12-6-7-13-14(10-12)21-16-15(20-13)17(24)23(18(25)22-16)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,19H2,(H,21,22,25).
What are the key properties of 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione?
8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione has a molecular weight of 333.35 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-(2-phenylethyl)-1H-benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 5422425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).