7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H13N5O3S — CID 127294708

IUPAC7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(COc3nc(C(C)C)no3)sc2n1
InChIInChI=1S/C12H13N5O3S/c1-6(2)10-14-12(20-16-10)19-5-8-15-17-9(18)4-7(3)13-11(17)21-8/h4,6H,5H2,1-3H3
InChIKeyPKZFETUKBCAKKY-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.54
Rot. Bonds4

About 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 127294708) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID127294708
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(COc3nc(C(C)C)no3)sc2n1
InChIInChI=1S/C12H13N5O3S/c1-6(2)10-14-12(20-16-10)19-5-8-15-17-9(18)4-7(3)13-11(17)21-8/h4,6H,5H2,1-3H3
InChIKeyPKZFETUKBCAKKY-UHFFFAOYSA-N
XLogP1.54
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 127294708) is 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(COc3nc(C(C)C)no3)sc2n1.
What is the InChIKey of 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PKZFETUKBCAKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-6(2)10-14-12(20-16-10)19-5-8-15-17-9(18)4-7(3)13-11(17)21-8/h4,6H,5H2,1-3H3.
What are the key properties of 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 307.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)oxymethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 127294708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).