9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide

C15H15N5O3 — CID 126468222

IUPAC9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1
InChIInChI=1S/C15H15N5O3/c1-8-17-11(13(16)21)12-14(18-8)20(15(22)19-12)7-9-3-5-10(23-2)6-4-9/h3-6H,7H2,1-2H3,(H2,16,21)(H,19,22)
InChIKeyIRRWJNHLEHWQSU-UHFFFAOYSA-N
MW313.32 g/mol
LogP0.58
Rot. Bonds4

About 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide

9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide (PubChem CID 126468222) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
PubChem CID126468222
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1
InChIInChI=1S/C15H15N5O3/c1-8-17-11(13(16)21)12-14(18-8)20(15(22)19-12)7-9-3-5-10(23-2)6-4-9/h3-6H,7H2,1-2H3,(H2,16,21)(H,19,22)
InChIKeyIRRWJNHLEHWQSU-UHFFFAOYSA-N
XLogP0.58
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide (CID 126468222) is 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide is COc1ccc(Cn2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide?
The InChIKey is IRRWJNHLEHWQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-8-17-11(13(16)21)12-14(18-8)20(15(22)19-12)7-9-3-5-10(23-2)6-4-9/h3-6H,7H2,1-2H3,(H2,16,21)(H,19,22).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide?
9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 126468222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).