2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine

C16H17N3O2S — CID 67175754

IUPAC2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCCCOc1nc(SC)nc2oc(-c3cccc(C)c3)nc12
InChIInChI=1S/C16H17N3O2S/c1-4-8-20-14-12-15(19-16(18-14)22-3)21-13(17-12)11-7-5-6-10(2)9-11/h5-7,9H,4,8H2,1-3H3
InChIKeyCEKMCAMNLCSWOB-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.10
Rot. Bonds5

About 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine

2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine (PubChem CID 67175754) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine
PubChem CID67175754
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine
SMILESCCCOc1nc(SC)nc2oc(-c3cccc(C)c3)nc12
InChIInChI=1S/C16H17N3O2S/c1-4-8-20-14-12-15(19-16(18-14)22-3)21-13(17-12)11-7-5-6-10(2)9-11/h5-7,9H,4,8H2,1-3H3
InChIKeyCEKMCAMNLCSWOB-UHFFFAOYSA-N
XLogP4.10
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine (CID 67175754) is 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine is CCCOc1nc(SC)nc2oc(-c3cccc(C)c3)nc12.
What is the InChIKey of 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine?
The InChIKey is CEKMCAMNLCSWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-8-20-14-12-15(19-16(18-14)22-3)21-13(17-12)11-7-5-6-10(2)9-11/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine?
2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine has a molecular weight of 315.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-methylsulfanyl-7-propoxy-[1,3]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 67175754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).