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

C12H14N4O3S — CID 60833232

IUPAC2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
SMILESCc1cc(=O)n2nc(CN(CC(=O)O)C3CC3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-7-4-10(17)16-12(13-7)20-9(14-16)5-15(6-11(18)19)8-2-3-8/h4,8H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyCNCHUAHGJXXWFE-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.51
Rot. Bonds5

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

2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid (PubChem CID 60833232) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
PubChem CID60833232
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
SMILESCc1cc(=O)n2nc(CN(CC(=O)O)C3CC3)sc2n1
InChIInChI=1S/C12H14N4O3S/c1-7-4-10(17)16-12(13-7)20-9(14-16)5-15(6-11(18)19)8-2-3-8/h4,8H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyCNCHUAHGJXXWFE-UHFFFAOYSA-N
XLogP0.51
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid (CID 60833232) is 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid is Cc1cc(=O)n2nc(CN(CC(=O)O)C3CC3)sc2n1.
What is the InChIKey of 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The InChIKey is CNCHUAHGJXXWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-4-10(17)16-12(13-7)20-9(14-16)5-15(6-11(18)19)8-2-3-8/h4,8H,2-3,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid has a molecular weight of 294.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 60833232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).