3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine

C13H11N3OS — CID 4594204

IUPAC3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccccc1Sc1ncnc2onc(C)c12
InChIInChI=1S/C13H11N3OS/c1-8-5-3-4-6-10(8)18-13-11-9(2)16-17-12(11)14-7-15-13/h3-7H,1-2H3
InChIKeyNSRASBJWRTUMSK-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.39
Rot. Bonds2

About 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine

3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 4594204) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID4594204
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccccc1Sc1ncnc2onc(C)c12
InChIInChI=1S/C13H11N3OS/c1-8-5-3-4-6-10(8)18-13-11-9(2)16-17-12(11)14-7-15-13/h3-7H,1-2H3
InChIKeyNSRASBJWRTUMSK-UHFFFAOYSA-N
XLogP3.39
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-Dimethylphenyl)sulfanyl]-3-methylisoxazolo[5,4-d]pyrimidine
CID 1477403
3-Methyl-4-[(4-methylbenzyl)thio]isoxazolo[5,4-d]pyrimidine
CID 2745825
3-Methyl-4-{[4-(trifluoromethyl)benzyl]thio}isoxazolo[5,4-d]pyrimidine
CID 2745826
3-Methyl-4-[(4-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine
CID 1477398
4-Chlorophenyl 3-methylisoxazolo[5,4-d]pyrimidin-4-yl sulfide
CID 1477400
Methyl 4-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]phenyl ether
CID 1477401
Methyl 2-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzenecarboxylate
CID 3751414
3-methyl-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023605
3,5-Dimethyl-4-(quinazolin-4-ylsulfanylmethyl)-1,2-oxazole
CID 2410091
4-[(2,6-Dichlorophenyl)sulfanyl]-3-methylisoxazolo[5,4-d]pyrimidine
CID 3785157
2-Chlorophenyl 3-methylisoxazolo[5,4-d]pyrimidin-4-yl sulfide
CID 3809580
4-Bromophenyl 3-methylisoxazolo[5,4-d]pyrimidin-4-yl sulfide
CID 4422588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine (CID 4594204) is 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine is Cc1ccccc1Sc1ncnc2onc(C)c12.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is NSRASBJWRTUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-8-5-3-4-6-10(8)18-13-11-9(2)16-17-12(11)14-7-15-13/h3-7H,1-2H3.
What are the key properties of 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine?
3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 257.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)sulfanyl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 4594204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).