2-amino-9-(3-methoxyphenyl)-1H-purin-6-one

C12H11N5O2 — CID 135491178

IUPAC2-amino-9-(3-methoxyphenyl)-1H-purin-6-one
SMILESCOc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C12H11N5O2/c1-19-8-4-2-3-7(5-8)17-6-14-9-10(17)15-12(13)16-11(9)18/h2-6H,1H3,(H3,13,15,16,18)
InChIKeyPORZPMDIMVYQJC-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.70
Rot. Bonds2

About 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one

2-amino-9-(3-methoxyphenyl)-1H-purin-6-one (PubChem CID 135491178) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(3-methoxyphenyl)-1H-purin-6-one
PubChem CID135491178
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name2-amino-9-(3-methoxyphenyl)-1H-purin-6-one
SMILESCOc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C12H11N5O2/c1-19-8-4-2-3-7(5-8)17-6-14-9-10(17)15-12(13)16-11(9)18/h2-6H,1H3,(H3,13,15,16,18)
InChIKeyPORZPMDIMVYQJC-UHFFFAOYSA-N
XLogP0.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one (CID 135491178) is 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one is COc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1.
What is the InChIKey of 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one?
The InChIKey is PORZPMDIMVYQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-19-8-4-2-3-7(5-8)17-6-14-9-10(17)15-12(13)16-11(9)18/h2-6H,1H3,(H3,13,15,16,18).
What are the key properties of 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one?
2-amino-9-(3-methoxyphenyl)-1H-purin-6-one has a molecular weight of 257.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3-methoxyphenyl)-1H-purin-6-one is sourced from PubChem (CID 135491178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).