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

C14H13N3OS — CID 1477403

IUPAC4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccc(Sc2ncnc3onc(C)c23)c(C)c1
InChIInChI=1S/C14H13N3OS/c1-8-4-5-11(9(2)6-8)19-14-12-10(3)17-18-13(12)15-7-16-14/h4-7H,1-3H3
InChIKeyPOWABFRIRCLTCE-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.69
Rot. Bonds2

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

4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 1477403) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID1477403
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1ccc(Sc2ncnc3onc(C)c23)c(C)c1
InChIInChI=1S/C14H13N3OS/c1-8-4-5-11(9(2)6-8)19-14-12-10(3)17-18-13(12)15-7-16-14/h4-7H,1-3H3
InChIKeyPOWABFRIRCLTCE-UHFFFAOYSA-N
XLogP3.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
4-(((5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)thio)methyl)-3,5-dimethylisoxazole
CID 1278629

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (CID 1477403) is 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is Cc1ccc(Sc2ncnc3onc(C)c23)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is POWABFRIRCLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-8-4-5-11(9(2)6-8)19-14-12-10(3)17-18-13(12)15-7-16-14/h4-7H,1-3H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 271.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 1477403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).