9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide

C21H19N5O2S — CID 22577558

IUPAC9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCSc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)cc1
InChIInChI=1S/C21H19N5O2S/c1-11-4-7-14(10-12(11)2)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)13-5-8-15(29-3)9-6-13/h4-10H,1-3H3,(H2,22,27)(H,24,28)
InChIKeyUIPYDXISYVCYCK-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.21
Rot. Bonds4

About 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide

9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 22577558) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID22577558
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCSc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)cc1
InChIInChI=1S/C21H19N5O2S/c1-11-4-7-14(10-12(11)2)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)13-5-8-15(29-3)9-6-13/h4-10H,1-3H3,(H2,22,27)(H,24,28)
InChIKeyUIPYDXISYVCYCK-UHFFFAOYSA-N
XLogP3.21
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 22577558) is 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide is CSc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)cc1.
What is the InChIKey of 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is UIPYDXISYVCYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-11-4-7-14(10-12(11)2)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)13-5-8-15(29-3)9-6-13/h4-10H,1-3H3,(H2,22,27)(H,24,28).
What are the key properties of 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 22577558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).