2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

C17H19N5O2S — CID 171692142

IUPAC2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nc3nc[nH]c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H19N5O2S/c1-8-5-9(2)12(10(3)6-8)20-15(23)11(4)25-17-21-14-13(16(24)22-17)18-7-19-14/h5-7,11H,1-4H3,(H,20,23)(H2,18,19,21,22,24)
InChIKeyWFFHZYIHTNQABQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.69
Rot. Bonds4

About 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 171692142) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID171692142
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nc3nc[nH]c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C17H19N5O2S/c1-8-5-9(2)12(10(3)6-8)20-15(23)11(4)25-17-21-14-13(16(24)22-17)18-7-19-14/h5-7,11H,1-4H3,(H,20,23)(H2,18,19,21,22,24)
InChIKeyWFFHZYIHTNQABQ-UHFFFAOYSA-N
XLogP2.69
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(2,4,6-trimethylphenyl)propanamide
CID 92742238
(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 136911988
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948
(2R)-2-[[6-(2-acetamido-3,5-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136777186
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240
(2S)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 1242345
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
(2S)-N-(4-bromophenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135877142
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136919268
(2R)-2-pyridin-2-ylsulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 674012
(2R)-N-(4-acetylphenyl)-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135926190
(2R)-N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135888776

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide (CID 171692142) is 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)C(C)Sc2nc3nc[nH]c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is WFFHZYIHTNQABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-8-5-9(2)12(10(3)6-8)20-15(23)11(4)25-17-21-14-13(16(24)22-17)18-7-19-14/h5-7,11H,1-4H3,(H,20,23)(H2,18,19,21,22,24).
What are the key properties of 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide?
2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 357.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 171692142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).