methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium

C13H20N5O2S+ — CID 8790316

IUPACmethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H19N5O2S/c1-4-5-14-10(19)7-17(3)8-11-16-18-12(20)6-9(2)15-13(18)21-11/h6H,4-5,7-8H2,1-3H3,(H,14,19)/p+1
InChIKeyZVGQZAFUBQDCKA-UHFFFAOYSA-O
MW310.40 g/mol
LogP-1.00
Rot. Bonds6

About methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium

methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 8790316) has the molecular formula C13H20N5O2S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID8790316
Molecular FormulaC13H20N5O2S+
Molecular Weight310.40 g/mol
Exact Mass310.13
IUPAC Namemethyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium
SMILESCCCNC(=O)C[NH+](C)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H19N5O2S/c1-4-5-14-10(19)7-17(3)8-11-16-18-12(20)6-9(2)15-13(18)21-11/h6H,4-5,7-8H2,1-3H3,(H,14,19)/p+1
InChIKeyZVGQZAFUBQDCKA-UHFFFAOYSA-O
XLogP-1.00
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium (CID 8790316) is methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium is CCCNC(=O)C[NH+](C)Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is ZVGQZAFUBQDCKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N5O2S/c1-4-5-14-10(19)7-17(3)8-11-16-18-12(20)6-9(2)15-13(18)21-11/h6H,4-5,7-8H2,1-3H3,(H,14,19)/p+1.
What are the key properties of methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium?
methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 310.40 g/mol, XLogP of -1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 8790316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).