2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid

C13H16N4O3S — CID 61370733

IUPAC2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid
SMILESCc1cc(=O)n2nc(CN3CCCC3CC(=O)O)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-5-11(18)17-13(14-8)21-10(15-17)7-16-4-2-3-9(16)6-12(19)20/h5,9H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyOWIAZMHVDVOZSS-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.90
Rot. Bonds4

About 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid

2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61370733) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid
PubChem CID61370733
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid
SMILESCc1cc(=O)n2nc(CN3CCCC3CC(=O)O)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-5-11(18)17-13(14-8)21-10(15-17)7-16-4-2-3-9(16)6-12(19)20/h5,9H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyOWIAZMHVDVOZSS-UHFFFAOYSA-N
XLogP0.90
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid (CID 61370733) is 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid is Cc1cc(=O)n2nc(CN3CCCC3CC(=O)O)sc2n1.
What is the InChIKey of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is OWIAZMHVDVOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-5-11(18)17-13(14-8)21-10(15-17)7-16-4-2-3-9(16)6-12(19)20/h5,9H,2-4,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).