9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H17N5O3 — CID 126469107

IUPAC9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C20H17N5O3/c1-28-14-10-6-5-9-13(14)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,21,26)(H,23,27)
InChIKeyBHHGKNVOCSNBMX-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.94
Rot. Bonds5

About 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 126469107) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID126469107
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C20H17N5O3/c1-28-14-10-6-5-9-13(14)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,21,26)(H,23,27)
InChIKeyBHHGKNVOCSNBMX-UHFFFAOYSA-N
XLogP1.94
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
CID 126468222
2-(2,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603293
2-(2,5-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603297
2-(2-ethoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7422841
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815187
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 135734255
2-(2,4-dimethoxyphenyl)-9-(2-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267785

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 126469107) is 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is BHHGKNVOCSNBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-28-14-10-6-5-9-13(14)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,21,26)(H,23,27).
What are the key properties of 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 126469107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).