9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one

C19H19N5O2S — CID 135969764

IUPAC9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
SMILESCCn1c(SCc2nc(-c3ccc(C)cc3)oc2C)nc2c(=O)[nH]cnc21
InChIInChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-11(2)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25)
InChIKeyFLADOGLDKDSQGV-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.70
Rot. Bonds5

About 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one

9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one (PubChem CID 135969764) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
PubChem CID135969764
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
SMILESCCn1c(SCc2nc(-c3ccc(C)cc3)oc2C)nc2c(=O)[nH]cnc21
InChIInChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-11(2)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25)
InChIKeyFLADOGLDKDSQGV-UHFFFAOYSA-N
XLogP3.70
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one with MolForge

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Related Compounds

9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
CID 135645458
8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
CID 135647913
8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one
CID 136766260
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
CID 135647975
2-[(9-ethyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135969766
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 46386654
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297619
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588491
2-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-ethylquinazolin-4-one
CID 30844966
2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135647944

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one?
The IUPAC name of 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one (CID 135969764) is 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one.
What is the SMILES notation for 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one?
The canonical SMILES for 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one is CCn1c(SCc2nc(-c3ccc(C)cc3)oc2C)nc2c(=O)[nH]cnc21.
What is the InChIKey of 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one?
The InChIKey is FLADOGLDKDSQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-11(2)6-8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25).
What are the key properties of 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one?
9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one has a molecular weight of 381.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one is sourced from PubChem (CID 135969764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).