2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C15H16N6O2S — CID 135464811

IUPAC2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1C
InChIInChI=1S/C15H16N6O2S/c1-7-3-4-9(5-8(7)2)17-10(22)6-24-15-18-11-12(20-15)19-14(16)21-13(11)23/h3-5H,6H2,1-2H3,(H,17,22)(H4,16,18,19,20,21,23)
InChIKeyPBANXULEKCQESN-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.58
Rot. Bonds4

About 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 135464811) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID135464811
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1C
InChIInChI=1S/C15H16N6O2S/c1-7-3-4-9(5-8(7)2)17-10(22)6-24-15-18-11-12(20-15)19-14(16)21-13(11)23/h3-5H,6H2,1-2H3,(H,17,22)(H4,16,18,19,20,21,23)
InChIKeyPBANXULEKCQESN-UHFFFAOYSA-N
XLogP1.58
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135461607
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 135671583
N-(3-chloro-4-methylphenyl)-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561880
N-(3,4-dimethylphenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 856403
N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3365716
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N'-[[(Z)-1-phenyl-2-sulfanylethenyl]amino]acetohydrazide
CID 143047229
N-(3-acetamidophenyl)-2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide
CID 4664940
N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680928
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 135464811) is 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1C.
What is the InChIKey of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is PBANXULEKCQESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-7-3-4-9(5-8(7)2)17-10(22)6-24-15-18-11-12(20-15)19-14(16)21-13(11)23/h3-5H,6H2,1-2H3,(H,17,22)(H4,16,18,19,20,21,23).
What are the key properties of 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 344.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 135464811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).