2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

C14H13N5O2 — CID 20960121

IUPAC2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1
InChIInChI=1S/C14H13N5O2/c1-7-3-5-9(6-4-7)19-13-11(18-14(19)21)10(12(15)20)16-8(2)17-13/h3-6H,1-2H3,(H2,15,20)(H,18,21)
InChIKeyPTNHSWQISAPVOU-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.82
Rot. Bonds2

About 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 20960121) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID20960121
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1
InChIInChI=1S/C14H13N5O2/c1-7-3-5-9(6-4-7)19-13-11(18-14(19)21)10(12(15)20)16-8(2)17-13/h3-6H,1-2H3,(H2,15,20)(H,18,21)
InChIKeyPTNHSWQISAPVOU-UHFFFAOYSA-N
XLogP0.82
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 20960121) is 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1.
What is the InChIKey of 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is PTNHSWQISAPVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-7-3-5-9(6-4-7)19-13-11(18-14(19)21)10(12(15)20)16-8(2)17-13/h3-6H,1-2H3,(H2,15,20)(H,18,21).
What are the key properties of 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 283.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 20960121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).