2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H15N3O2S — CID 53323545

IUPAC2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(OCc2nn3c(=O)cc(C)nc3s2)c(C)c1
InChIInChI=1S/C15H15N3O2S/c1-9-4-5-12(10(2)6-9)20-8-13-17-18-14(19)7-11(3)16-15(18)21-13/h4-7H,8H2,1-3H3
InChIKeyFDBXMPGHWHPJER-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.66
Rot. Bonds3

About 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 53323545) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID53323545
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(OCc2nn3c(=O)cc(C)nc3s2)c(C)c1
InChIInChI=1S/C15H15N3O2S/c1-9-4-5-12(10(2)6-9)20-8-13-17-18-14(19)7-11(3)16-15(18)21-13/h4-7H,8H2,1-3H3
InChIKeyFDBXMPGHWHPJER-UHFFFAOYSA-N
XLogP2.66
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 53323545) is 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(OCc2nn3c(=O)cc(C)nc3s2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FDBXMPGHWHPJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-4-5-12(10(2)6-9)20-8-13-17-18-14(19)7-11(3)16-15(18)21-13/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 301.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 53323545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).