6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one

C16H15N7O — CID 135191301

IUPAC6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
SMILESCc1cccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncc[nH]4)nc32)c1
InChIInChI=1S/C16H15N7O/c1-9-3-2-4-10(7-9)8-23-15-11(20-16(23)24)12(17)21-14(22-15)13-18-5-6-19-13/h2-7H,8H2,1H3,(H,18,19)(H,20,24)(H2,17,21,22)
InChIKeyKFNRCOOPHPTHKH-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.45
Rot. Bonds3

About 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one

6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one (PubChem CID 135191301) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
PubChem CID135191301
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
SMILESCc1cccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncc[nH]4)nc32)c1
InChIInChI=1S/C16H15N7O/c1-9-3-2-4-10(7-9)8-23-15-11(20-16(23)24)12(17)21-14(22-15)13-18-5-6-19-13/h2-7H,8H2,1H3,(H,18,19)(H,20,24)(H2,17,21,22)
InChIKeyKFNRCOOPHPTHKH-UHFFFAOYSA-N
XLogP1.45
TPSA118.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one (CID 135191301) is 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one is Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(-c4ncc[nH]4)nc32)c1.
What is the InChIKey of 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
The InChIKey is KFNRCOOPHPTHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-9-3-2-4-10(7-9)8-23-15-11(20-16(23)24)12(17)21-14(22-15)13-18-5-6-19-13/h2-7H,8H2,1H3,(H,18,19)(H,20,24)(H2,17,21,22).
What are the key properties of 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one has a molecular weight of 321.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1H-imidazol-2-yl)-9-[(3-methylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 135191301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).