methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C13H19N4O2S+ — CID 9049543

IUPACmethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H18N4O2S/c1-9(2)14-11(18)8-16(3)7-10-6-12(19)17-4-5-20-13(17)15-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)/p+1
InChIKeyLVFXMJKKYCLYRF-UHFFFAOYSA-O
MW295.39 g/mol
LogP-0.70
Rot. Bonds5

About methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 9049543) has the molecular formula C13H19N4O2S+ and a molecular weight of 295.39 g/mol. Its IUPAC name is methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID9049543
Molecular FormulaC13H19N4O2S+
Molecular Weight295.39 g/mol
Exact Mass295.12
IUPAC Namemethyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C13H18N4O2S/c1-9(2)14-11(18)8-16(3)7-10-6-12(19)17-4-5-20-13(17)15-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)/p+1
InChIKeyLVFXMJKKYCLYRF-UHFFFAOYSA-O
XLogP-0.70
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 9049543) is methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC(C)NC(=O)C[NH+](C)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is LVFXMJKKYCLYRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)14-11(18)8-16(3)7-10-6-12(19)17-4-5-20-13(17)15-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)/p+1.
What are the key properties of methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 295.39 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 9049543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).