2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one

C12H12N6O2 — CID 136829863

IUPAC2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one
SMILESCOc1cc(N)ccc1-c1nc2nc(N)[nH]c(=O)c2[nH]1
InChIInChI=1S/C12H12N6O2/c1-20-7-4-5(13)2-3-6(7)9-15-8-10(16-9)17-12(14)18-11(8)19/h2-4H,13H2,1H3,(H4,14,15,16,17,18,19)
InChIKeyXYIPYIGWRIFDPN-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.49
Rot. Bonds2

About 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one

2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one (PubChem CID 136829863) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one
PubChem CID136829863
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one
SMILESCOc1cc(N)ccc1-c1nc2nc(N)[nH]c(=O)c2[nH]1
InChIInChI=1S/C12H12N6O2/c1-20-7-4-5(13)2-3-6(7)9-15-8-10(16-9)17-12(14)18-11(8)19/h2-4H,13H2,1H3,(H4,14,15,16,17,18,19)
InChIKeyXYIPYIGWRIFDPN-UHFFFAOYSA-N
XLogP0.49
TPSA135.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-(2-fluoro-4-hydroxyphenyl)-1,7-dihydropurin-6-one
CID 136751601
2-amino-8-(2,5-dihydroxyphenyl)-1,7-dihydropurin-6-one
CID 136903813
2-amino-8-(2,5-dibromothiophen-3-yl)-1,7-dihydropurin-6-one
CID 136766848
4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline
CID 107209077
2-amino-8-(3-bromo-2-fluorophenyl)-1,7-dihydropurin-6-one
CID 136790568
5-(4-amino-2-methoxyphenyl)-1H-pyridazin-6-one
CID 174508815
2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one
CID 136843668
3-methoxy-4-(5-methyl-1H-pyrrol-2-yl)aniline
CID 141243307
7-methoxy-2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-b]pyridine
CID 14762726
3-methoxy-4-(5-methyl-4-pyridin-3-yl-1H-imidazol-2-yl)aniline
CID 10016509
4-amino-2-(2,4-dimethoxyphenyl)-5-nitroso-1H-pyrimidin-6-one
CID 152778061
2-amino-8-(2-methoxy-2-methylpropyl)-1,7-dihydropurin-6-one
CID 136680651

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one (CID 136829863) is 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one is COc1cc(N)ccc1-c1nc2nc(N)[nH]c(=O)c2[nH]1.
What is the InChIKey of 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one?
The InChIKey is XYIPYIGWRIFDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-20-7-4-5(13)2-3-6(7)9-15-8-10(16-9)17-12(14)18-11(8)19/h2-4H,13H2,1H3,(H4,14,15,16,17,18,19).
What are the key properties of 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one?
2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one has a molecular weight of 272.27 g/mol, XLogP of 0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 136829863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).