2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one

C15H12N6O — CID 169449405

IUPAC2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one
SMILESNc1ccc2ccccc2c1Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H12N6O/c16-10-6-5-8-3-1-2-4-9(8)11(10)19-15-20-13-12(14(22)21-15)17-7-18-13/h1-7H,16H2,(H3,17,18,19,20,21,22)
InChIKeyIJOPAHJQUICXLP-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.13
Rot. Bonds2

About 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one

2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one (PubChem CID 169449405) has the molecular formula C15H12N6O and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one
PubChem CID169449405
Molecular FormulaC15H12N6O
Molecular Weight292.30 g/mol
Exact Mass292.11
IUPAC Name2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one
SMILESNc1ccc2ccccc2c1Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C15H12N6O/c16-10-6-5-8-3-1-2-4-9(8)11(10)19-15-20-13-12(14(22)21-15)17-7-18-13/h1-7H,16H2,(H3,17,18,19,20,21,22)
InChIKeyIJOPAHJQUICXLP-UHFFFAOYSA-N
XLogP2.13
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one (CID 169449405) is 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one is Nc1ccc2ccccc2c1Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one?
The InChIKey is IJOPAHJQUICXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O/c16-10-6-5-8-3-1-2-4-9(8)11(10)19-15-20-13-12(14(22)21-15)17-7-18-13/h1-7H,16H2,(H3,17,18,19,20,21,22).
What are the key properties of 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one?
2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one has a molecular weight of 292.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminonaphthalen-1-yl)amino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 169449405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).