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

C13H10ClN3OS — CID 2745824

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(SCc3ccc(Cl)cc3)c12
InChIInChI=1S/C13H10ClN3OS/c1-8-11-12(18-17-8)15-7-16-13(11)19-6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3
InChIKeyZYUFFKUJDOZOQM-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.87
Rot. Bonds3

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

4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 2745824) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID2745824
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(SCc3ccc(Cl)cc3)c12
InChIInChI=1S/C13H10ClN3OS/c1-8-11-12(18-17-8)15-7-16-13(11)19-6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3
InChIKeyZYUFFKUJDOZOQM-UHFFFAOYSA-N
XLogP3.87
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (CID 2745824) is 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is Cc1noc2ncnc(SCc3ccc(Cl)cc3)c12.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is ZYUFFKUJDOZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c1-8-11-12(18-17-8)15-7-16-13(11)19-6-9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 291.76 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2745824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).