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

C12H8ClN3OS — CID 1477400

IUPAC4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(Sc3ccc(Cl)cc3)c12
InChIInChI=1S/C12H8ClN3OS/c1-7-10-11(17-16-7)14-6-15-12(10)18-9-4-2-8(13)3-5-9/h2-6H,1H3
InChIKeyDXUNEPBOEAAJJD-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.73
Rot. Bonds2

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

4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 1477400) has the molecular formula C12H8ClN3OS and a molecular weight of 277.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID1477400
Molecular FormulaC12H8ClN3OS
Molecular Weight277.74 g/mol
Exact Mass277.01
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(Sc3ccc(Cl)cc3)c12
InChIInChI=1S/C12H8ClN3OS/c1-7-10-11(17-16-7)14-6-15-12(10)18-9-4-2-8(13)3-5-9/h2-6H,1H3
InChIKeyDXUNEPBOEAAJJD-UHFFFAOYSA-N
XLogP3.73
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.73
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
Methyl 4-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]phenyl ether
CID 1477401
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
N-(3,5-dichlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2745818
1-(4-Chlorophenyl)-2-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2745822
4-[(4-Chlorophenyl)methylsulfanyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
CID 2745824

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine (CID 1477400) is 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is Cc1noc2ncnc(Sc3ccc(Cl)cc3)c12.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is DXUNEPBOEAAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS/c1-7-10-11(17-16-7)14-6-15-12(10)18-9-4-2-8(13)3-5-9/h2-6H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine?
4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 277.74 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 1477400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).