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

C14H13N3O2S — CID 53322211

IUPAC7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(OCc2nn3c(=O)cc(C)nc3s2)c1
InChIInChI=1S/C14H13N3O2S/c1-9-4-3-5-11(6-9)19-8-12-16-17-13(18)7-10(2)15-14(17)20-12/h3-7H,8H2,1-2H3
InChIKeyNRVVYNSLXXXRRM-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.35
Rot. Bonds3

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

7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 53322211) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID53322211
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cccc(OCc2nn3c(=O)cc(C)nc3s2)c1
InChIInChI=1S/C14H13N3O2S/c1-9-4-3-5-11(6-9)19-8-12-16-17-13(18)7-10(2)15-14(17)20-12/h3-7H,8H2,1-2H3
InChIKeyNRVVYNSLXXXRRM-UHFFFAOYSA-N
XLogP2.35
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 53322211) is 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cccc(OCc2nn3c(=O)cc(C)nc3s2)c1.
What is the InChIKey of 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NRVVYNSLXXXRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-4-3-5-11(6-9)19-8-12-16-17-13(18)7-10(2)15-14(17)20-12/h3-7H,8H2,1-2H3.
What are the key properties of 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 287.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 53322211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).