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

C14H13N3OS — CID 2745825

IUPAC3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccc(CSc2ncnc3onc(C)c23)cc1
InChIInChI=1S/C14H13N3OS/c1-9-3-5-11(6-4-9)7-19-14-12-10(2)17-18-13(12)15-8-16-14/h3-6,8H,7H2,1-2H3
InChIKeyVJCITWQWANYIRB-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.53
Rot. Bonds3

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

3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 2745825) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID2745825
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccc(CSc2ncnc3onc(C)c23)cc1
InChIInChI=1S/C14H13N3OS/c1-9-3-5-11(6-4-9)7-19-14-12-10(2)17-18-13(12)15-8-16-14/h3-6,8H,7H2,1-2H3
InChIKeyVJCITWQWANYIRB-UHFFFAOYSA-N
XLogP3.53
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.53
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-(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
3-Methyl-4-[(2-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine
CID 4594204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 2745825) is 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine is Cc1ccc(CSc2ncnc3onc(C)c23)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is VJCITWQWANYIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-3-5-11(6-4-9)7-19-14-12-10(2)17-18-13(12)15-8-16-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 271.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2745825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).