[7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium

C10H15N6O3S+ — CID 143670602

IUPAC[7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium
SMILESNCCNc1cc(=O)n2nc([NH2+]CCC(=O)O)sc2n1
InChIInChI=1S/C10H14N6O3S/c11-2-4-12-6-5-7(17)16-10(14-6)20-9(15-16)13-3-1-8(18)19/h5,12H,1-4,11H2,(H,13,15)(H,18,19)/p+1
InChIKeyPLHSWTAURDUHKW-UHFFFAOYSA-O
MW299.34 g/mol
LogP-1.81
Rot. Bonds7

About [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium

[7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium (PubChem CID 143670602) has the molecular formula C10H15N6O3S+ and a molecular weight of 299.34 g/mol. Its IUPAC name is [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium.

Molecular Properties

Compound Name[7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium
PubChem CID143670602
Molecular FormulaC10H15N6O3S+
Molecular Weight299.34 g/mol
Exact Mass299.09
IUPAC Name[7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium
SMILESNCCNc1cc(=O)n2nc([NH2+]CCC(=O)O)sc2n1
InChIInChI=1S/C10H14N6O3S/c11-2-4-12-6-5-7(17)16-10(14-6)20-9(15-16)13-3-1-8(18)19/h5,12H,1-4,11H2,(H,13,15)(H,18,19)/p+1
InChIKeyPLHSWTAURDUHKW-UHFFFAOYSA-O
XLogP-1.81
TPSA139.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium?
The IUPAC name of [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium (CID 143670602) is [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium.
What is the SMILES notation for [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium?
The canonical SMILES for [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium is NCCNc1cc(=O)n2nc([NH2+]CCC(=O)O)sc2n1.
What is the InChIKey of [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium?
The InChIKey is PLHSWTAURDUHKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14N6O3S/c11-2-4-12-6-5-7(17)16-10(14-6)20-9(15-16)13-3-1-8(18)19/h5,12H,1-4,11H2,(H,13,15)(H,18,19)/p+1.
What are the key properties of [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium?
[7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium has a molecular weight of 299.34 g/mol, XLogP of -1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-aminoethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]-(2-carboxyethyl)azanium is sourced from PubChem (CID 143670602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).